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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (41) Show 41 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-03-24 16:20:58 UTC

Update Date

2022-11-30 19:04:08 UTC

HMDB ID

HMDB0012019

Secondary Accession Numbers

HMDB12019

Metabolite Identification

Common Name

Ganglioside GT1c (d18:1/25:0)

Description

Ganglioside GT1c (d18:1/25:0) is a ganglioside. A ganglioside is a compound composed of a glycosphingolipid (ceramide and oligosaccharide) with one or more sialic acids (AKA n-acetylneuraminic acid, NANA) linked on the sugar chain. The 60+ known gangliosides differ mainly in the position and number of NANA residues. It is a component of the cell plasma membrane that modulates cell signal transduction events. It appears that they concentrate in lipid rafts. They have recently been found to be highly important in immunology. Natural and semisynthetic gangliosides are considered possible therapeutics for neurodegenerative disorders. Gangliosides are more complex glycosphingolipids in which oligosaccharide chains containing N-acetylneuraminic acid (NeuNAc) are attached to a ceramide. NeuNAc, an acetylated derivative of the carbohydrate sialic acid, makes the head groups of Gangliosides anionic. NB: the M in GM2 stands for monosialo, i.e., one NeuNAc residue. GM2 is the second monosialo ganglioside characterized, thus the subscript 2. Their structural diversity results from variation in the composition and sequence of the sugar residues. In all Gangliosides, the ceramide is linked through its C-1 to a beta-glucosyl residue, which, in turn, is bound to a beta-galactosyl residue. (Wikipedia) Particularly, Ganglioside GT1c (d18:1/25:0) is a GT1c ganglioside, a glycosphingolipid (ceramide and oligosaccharide) or oligoglycosylceramide with one or more sialic acids (i.e. n-acetylneuraminic acid) linked on the sugar chain. It is a component the cell plasma membrane which modulates cell signal transduction events. Gangliosides have been found to be highly important in immunology. Ganglioside GD3 carries a net-negative charge at pH 7.0 and is acidic. Gangliosides can amount to 6% of the weight of lipids from brain, but they are found at low levels in all animal tissues. Gangliosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Gangliosides are very similar to globosides except that they also contain N-acetyl neuraminic acid (NANA) in varying amounts. The specific names for the gangliosides provide information about their structure. The letter G refers to ganglioside, and the subscripts M, D, T and Q indicate that the molecule contains mono-, di-, tri and quatra-sialic acid. The numbered subscripts 1, 2 and 3 refer to the carbohydrate sequence that is attached to the ceramide. In particular, 1 stands for GalGalNAcGalGlc-ceramide, 2 stands for GalNAcGalGlc-ceramide and 3 stands for GalGlc-ceramide. Deficiencies in lysosomal enzymes that degrade the carbohydrate portions of various gangliosides are responsible for a number of lysosomal storage diseases such as Tay-Sachs disease, Sandhoff disease, and GM1 gangliosidosis. The carbohydrate portion of the ganglioside GM1 is the site of attachment of cholera toxin, the protein secreted by Vibrio cholerae.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652307191923512D          

188194  0  0  1  0            999 V2000
  -27.8211  -11.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.1067  -11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.3922  -11.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.6777  -11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.9633  -11.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2488  -11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.5343  -11.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.8198  -11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8622  -10.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7431   -9.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077   -9.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2628   -8.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3865  -12.6315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9287  -12.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613  -11.2292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5060  -13.5161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

HMDB0012019
     RDKit          3D
Ganglioside GT1c (d18:1/25:0)
334340  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307191923512D          

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M  END
> <DATABASE_ID>
HMDB0012019

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C103H180N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-73(124)107-61(62(119)42-40-38-36-34-32-30-20-18-16-14-12-10-8-2)55-141-95-85(133)83(131)88(71(53-113)144-95)147-97-86(134)93(89(72(54-114)145-97)148-94-60(44-56(3)115)87(79(127)68(50-110)142-94)146-96-84(132)82(130)78(126)67(49-109)143-96)154-103(100(139)140)47-65(122)76(106-59(6)118)92(153-103)81(129)70(52-112)150-102(99(137)138)46-64(121)75(105-58(5)117)91(152-102)80(128)69(51-111)149-101(98(135)136)45-63(120)74(104-57(4)116)90(151-101)77(125)66(123)48-108/h40,42,60-72,74-97,108-114,119-123,125-134H,7-39,41,43-55H2,1-6H3,(H,104,116)(H,105,117)(H,106,118)(H,107,124)(H,135,136)(H,137,138)(H,139,140)/t60-,61+,62-,63+,64+,65+,66-,67-,68-,69-,70-,71-,72-,74-,75-,76-,77-,78+,79+,80-,81-,82+,83-,84-,85-,86-,87-,88-,89+,90?,91?,92?,93-,94+,95-,96+,97+,101-,102-,103+/m1/s1

> <INCHI_KEY>
MVVASPSUGQOULR-YYDRNDETSA-N

> <FORMULA>
C103H180N4O47

> <MOLECULAR_WEIGHT>
2226.5299

> <EXACT_MASS>
2225.181789014

> <JCHEM_ACCEPTOR_COUNT>
47

> <JCHEM_ATOM_COUNT>
334

> <JCHEM_AVERAGE_POLARIZABILITY>
238.67048942041754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
29

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-pentacosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.3051710599999997

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.773637124236295

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2577427197147157

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476121977780165

> <JCHEM_POLAR_SURFACE_AREA>
819.6500000000004

> <JCHEM_REFRACTIVITY>
530.5817999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
74

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-pentacosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012019
     RDKit          3D
Ganglioside GT1c (d18:1/25:0)
334340  0  0  0  0  0  0  0  0999 V2000
    9.5095   -4.0355    5.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6540   -4.6328    3.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1913   -4.6985    4.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3741   -5.3114    3.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744   -5.3764    3.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131   -6.0059    2.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728   -6.1490    2.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -6.9550    3.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944   -6.5782    5.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -5.2150    5.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -4.9121    7.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572   -3.5925    7.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -3.3188    8.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476   -2.0506    9.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -0.9353    9.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789    0.2259   10.0274 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6318    0.7683   11.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    1.2187    8.8519 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6864    2.1670    8.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    3.2563    8.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    3.3652    6.8618 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6781    3.5713    6.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335    4.0777    4.8365 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5987    5.1783    4.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    4.6414    4.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506    4.4990    4.2939 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8532    3.9545    3.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179    4.9428    2.1151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8035    5.1073    2.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780    6.1991    1.2598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2674    6.8380    1.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    7.2832    3.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    5.5699   -0.1342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3649    5.7295   -0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904    6.3387   -1.7450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2384    7.7894   -1.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061    8.1491   -2.8252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0171    9.6116   -2.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823   10.0523   -4.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572    7.3620   -3.9305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4972    8.2109   -5.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480    6.7144   -3.7141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6016    7.5968   -4.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316    7.1208   -5.2685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5846    7.0790   -6.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673    6.1126   -7.2476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3808    5.3279   -8.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423    4.6684   -7.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3512    6.8647   -7.9610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8622    7.3050   -9.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8969    7.9488   -7.0979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3458    9.1622   -7.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6193    7.8581   -5.6244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7723    7.2604   -5.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8873    6.4009   -2.2528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5225    5.0555   -1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9510    5.0574   -2.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7602    3.7685   -2.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5956    6.0217   -2.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    4.3383   -0.1923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6454    3.0939    0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954    2.1110   -0.8649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5766    2.0684   -1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    1.2382   -2.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    2.8438   -1.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    2.4894   -1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    2.0051   -0.8470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6137    2.0839    0.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892    0.4282   -1.1285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6620    0.3677   -2.4698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0552    0.0739   -2.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6535    0.0629   -3.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7891   -0.1683   -1.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833    0.0121   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276   -1.2964   -0.6767 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2155   -1.2135   -0.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -2.6216   -1.2114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7341   -3.5636   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140   -3.3079    1.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476   -2.9869   -0.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -3.7917   -1.5455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8386   -3.8033   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9230   -4.3300   -0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -3.1159    0.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285   -5.1675   -1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417   -6.0718   -2.6350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9766   -6.6105   -3.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512   -5.6449   -3.2381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1549   -6.3488   -2.4995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4712   -6.6938   -2.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1693   -7.5041   -1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1652   -6.4246   -3.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677   -4.1406   -3.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6703   -3.6298   -4.6325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7757   -4.4475   -5.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419   -3.4626   -5.8166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8321   -2.7328   -6.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9726   -3.4794   -7.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564   -2.6929   -5.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769   -3.0872   -6.3861 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6082   -3.6744   -7.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716   -3.9900   -8.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -3.8931   -8.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227   -4.2877   -5.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450   -4.4488   -5.7200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1591   -5.5224   -4.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732   -3.2283   -5.2064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4968   -3.1509   -5.7057 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815   -3.0763   -4.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858   -2.9855   -5.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432   -3.0887   -3.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -2.0234   -5.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -0.7069   -5.3538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9832    0.2850   -5.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -0.2713   -6.4694 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5615    0.9098   -6.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    0.3005   -7.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -0.6579   -8.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -2.1245   -6.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2609   -3.4397   -2.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    0.9117   -0.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    4.6213    0.7194 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7656    5.5996    0.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523    4.3807    5.2478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9753    5.2452    4.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    4.5304    6.6358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4311    4.5319    7.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519    1.9148    8.9595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814    1.3134    8.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337    0.1825    7.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125    1.8488    8.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444    0.8606    7.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9133   -0.0549    6.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3457    0.4961    5.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-19         0                                  
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HETATM  116  O   UNK     0       6.807 -17.988   0.000  0.00  0.00           O+0
HETATM  117  C   UNK     0       8.878 -16.021   0.000  0.00  0.00           C+0
HETATM  118  O   UNK     0      10.244 -16.788   0.000  0.00  0.00           O+0
HETATM  119  C   UNK     0       9.724 -14.636   0.000  0.00  0.00           C+0
HETATM  120  O   UNK     0       9.553 -13.086   0.000  0.00  0.00           O+0
HETATM  121  C   UNK     0      11.037 -13.653   0.000  0.00  0.00           C+0
HETATM  122  O   UNK     0      12.228 -12.658   0.000  0.00  0.00           O+0
HETATM  123  C   UNK     0       3.706 -18.671   0.000  0.00  0.00           C+0
HETATM  124  O   UNK     0       3.726 -20.247   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0       2.347 -17.792   0.000  0.00  0.00           O+0
HETATM  126  C   UNK     0       3.486 -25.040   0.000  0.00  0.00           C+0
HETATM  127  O   UNK     0       3.805 -26.627   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0       2.314 -26.070   0.000  0.00  0.00           O+0
HETATM  129  C   UNK     0      -2.288 -25.249   0.000  0.00  0.00           C+0
HETATM  130  O   UNK     0      -3.111 -26.597   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0      -1.280 -26.529   0.000  0.00  0.00           O+0
HETATM  132  C   UNK     0      -6.574 -24.425   0.000  0.00  0.00           C+0
HETATM  133  O   UNK     0      -6.687 -26.000   0.000  0.00  0.00           O+0
HETATM  134  C   UNK     0     -11.922 -24.501   0.000  0.00  0.00           C+0
HETATM  135  O   UNK     0     -12.082 -26.047   0.000  0.00  0.00           O+0
HETATM  136  C   UNK     0     -13.256 -23.731   0.000  0.00  0.00           C+0
HETATM  137  O   UNK     0     -14.590 -24.501   0.000  0.00  0.00           O+0
HETATM  138  C   UNK     0     -17.257 -19.881   0.000  0.00  0.00           C+0
HETATM  139  O   UNK     0     -15.923 -19.111   0.000  0.00  0.00           O+0
HETATM  140  C   UNK     0     -18.591 -19.111   0.000  0.00  0.00           C+0
HETATM  141  C   UNK     0     -18.591 -17.571   0.000  0.00  0.00           C+0
HETATM  142  C   UNK     0     -17.257 -16.801   0.000  0.00  0.00           C+0
HETATM  143  C   UNK     0     -17.257 -15.261   0.000  0.00  0.00           C+0
HETATM  144  C   UNK     0     -15.923 -14.491   0.000  0.00  0.00           C+0
HETATM  145  C   UNK     0     -15.923 -12.951   0.000  0.00  0.00           C+0
HETATM  146  C   UNK     0     -14.590 -12.181   0.000  0.00  0.00           C+0
HETATM  147  C   UNK     0     -14.590 -10.641   0.000  0.00  0.00           C+0
HETATM  148  C   UNK     0     -13.256  -9.871   0.000  0.00  0.00           C+0
HETATM  149  C   UNK     0     -13.256  -8.331   0.000  0.00  0.00           C+0
HETATM  150  C   UNK     0     -11.922  -7.561   0.000  0.00  0.00           C+0
HETATM  151  C   UNK     0     -11.922  -6.021   0.000  0.00  0.00           C+0
HETATM  152  C   UNK     0     -10.589  -5.251   0.000  0.00  0.00           C+0
HETATM  153  C   UNK     0     -10.589  -3.711   0.000  0.00  0.00           C+0
HETATM  154  C   UNK     0      -9.255  -2.941   0.000  0.00  0.00           C+0
HETATM  155  H   UNK     0     -17.680 -23.328   0.000  0.00  0.00           H+0
HETATM  156  H   UNK     0     -13.868 -20.608   0.000  0.00  0.00           H+0
HETATM  157  H   UNK     0     -11.429 -23.278   0.000  0.00  0.00           H+0
HETATM  158  H   UNK     0     -10.766 -25.704   0.000  0.00  0.00           H+0
HETATM  159  H   UNK     0      -8.438 -25.201   0.000  0.00  0.00           H+0
HETATM  160  H   UNK     0      -4.615 -19.342   0.000  0.00  0.00           H+0
HETATM  161  H   UNK     0      -3.541 -21.336   0.000  0.00  0.00           H+0
HETATM  162  H   UNK     0      -1.799 -19.756   0.000  0.00  0.00           H+0
HETATM  163  H   UNK     0      -1.100 -16.485   0.000  0.00  0.00           H+0
HETATM  164  H   UNK     0      -5.253 -15.336   0.000  0.00  0.00           H+0
HETATM  165  H   UNK     0      -5.836 -15.965   0.000  0.00  0.00           H+0
HETATM  166  H   UNK     0      -5.183 -13.642   0.000  0.00  0.00           H+0
HETATM  167  H   UNK     0      -5.583 -11.089   0.000  0.00  0.00           H+0
HETATM  168  H   UNK     0      -8.129 -11.091   0.000  0.00  0.00           H+0
HETATM  169  H   UNK     0      -9.388 -13.938   0.000  0.00  0.00           H+0
HETATM  170  H   UNK     0      -9.175 -16.125   0.000  0.00  0.00           H+0
HETATM  171  H   UNK     0      -6.157 -18.137   0.000  0.00  0.00           H+0
HETATM  172  H   UNK     0      -5.676 -25.390   0.000  0.00  0.00           H+0
HETATM  173  H   UNK     0      -2.943 -19.778   0.000  0.00  0.00           H+0
HETATM  174  H   UNK     0       0.042 -21.234   0.000  0.00  0.00           H+0
HETATM  175  H   UNK     0      -0.320 -20.316   0.000  0.00  0.00           H+0
HETATM  176  H   UNK     0       3.020 -23.516   0.000  0.00  0.00           H+0
HETATM  177  H   UNK     0       7.794 -26.162   0.000  0.00  0.00           H+0
HETATM  178  H   UNK     0       9.163 -23.383   0.000  0.00  0.00           H+0
HETATM  179  H   UNK     0       8.090 -23.221   0.000  0.00  0.00           H+0
HETATM  180  H   UNK     0       6.909 -18.897   0.000  0.00  0.00           H+0
HETATM  181  H   UNK     0       4.977 -14.225   0.000  0.00  0.00           H+0
HETATM  182  H   UNK     0       7.458 -14.540   0.000  0.00  0.00           H+0
HETATM  183  H   UNK     0       7.948 -17.032   0.000  0.00  0.00           H+0
HETATM  184  H   UNK     0      11.365 -14.729   0.000  0.00  0.00           H+0
HETATM  185  H   UNK     0      -7.583 -25.942   0.000  0.00  0.00           H+0
HETATM  186  H   UNK     0     -13.083 -25.791   0.000  0.00  0.00           H+0
HETATM  187  H   UNK     0     -14.190 -25.291   0.000  0.00  0.00           H+0
HETATM  188  H   UNK     0     -17.612 -18.310   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29  138  155                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32  136  156                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   36  157                                             
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37  134  158                                             
CONECT   37   36   38                                                       
CONECT   38   37   39  132  159                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   43  160                                             
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   70  161                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   65  162                                             
CONECT   46   45   47                                                       
CONECT   47   46   48   50  163                                             
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51   52  164                                             
CONECT   51   50                                                            
CONECT   52   50   53   65  165                                             
CONECT   53   52   54                                                       
CONECT   54   53   55   63  166                                             
CONECT   55   54   56                                                       
CONECT   56   55   57   59  167                                             
CONECT   57   56   58                                                       
CONECT   58   57                                                            
CONECT   59   56   60   61  168                                             
CONECT   60   59                                                            
CONECT   61   59   62   63  169                                             
CONECT   62   61                                                            
CONECT   63   61   54   64  170                                             
CONECT   64   63                                                            
CONECT   65   52   45   66  171                                             
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   43   71  132  172                                             
CONECT   71   70   72                                                       
CONECT   72   71   73   82  129                                             
CONECT   73   72   74                                                       
CONECT   74   73   75   76  173                                             
CONECT   75   74                                                            
CONECT   76   74   77   81  174                                             
CONECT   77   76   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   76   82   83                                                  
CONECT   82   81   72                                                       
CONECT   83   81   84   85  175                                             
CONECT   84   83                                                            
CONECT   85   83   86   88  176                                             
CONECT   86   85   87                                                       
CONECT   87   86                                                            
CONECT   88   85   89                                                       
CONECT   89   88   90   99  126                                             
CONECT   90   89   91                                                       
CONECT   91   90   92   93  177                                             
CONECT   92   91                                                            
CONECT   93   91   94   98  178                                             
CONECT   94   93   95                                                       
CONECT   95   94   96   97                                                  
CONECT   96   95                                                            
CONECT   97   95                                                            
CONECT   98   93   99  100                                                  
CONECT   99   98   89                                                       
CONECT  100   98  101  102  179                                             
CONECT  101  100                                                            
CONECT  102  100  103  105  180                                             
CONECT  103  102  104                                                       
CONECT  104  103                                                            
CONECT  105  102  106                                                       
CONECT  106  105  107  116  123                                             
CONECT  107  106  108                                                       
CONECT  108  107  109  110  181                                             
CONECT  109  108                                                            
CONECT  110  108  111  115  182                                             
CONECT  111  110  112                                                       
CONECT  112  111  113  114                                                  
CONECT  113  112                                                            
CONECT  114  112                                                            
CONECT  115  110  116  117                                                  
CONECT  116  115  106                                                       
CONECT  117  115  118  119  183                                             
CONECT  118  117                                                            
CONECT  119  117  120  121  184                                             
CONECT  120  119                                                            
CONECT  121  119  122                                                       
CONECT  122  121                                                            
CONECT  123  106  124  125                                                  
CONECT  124  123                                                            
CONECT  125  123                                                            
CONECT  126   89  127  128                                                  
CONECT  127  126                                                            
CONECT  128  126                                                            
CONECT  129   72  130  131                                                  
CONECT  130  129                                                            
CONECT  131  129                                                            
CONECT  132   70   38  133  185                                             
CONECT  133  132                                                            
CONECT  134   36  135  136  186                                             
CONECT  135  134                                                            
CONECT  136  134   31  137  187                                             
CONECT  137  136                                                            
CONECT  138   28  139  140  188                                             
CONECT  139  138                                                            
CONECT  140  138  141                                                       
CONECT  141  140  142                                                       
CONECT  142  141  143                                                       
CONECT  143  142  144                                                       
CONECT  144  143  145                                                       
CONECT  145  144  146                                                       
CONECT  146  145  147                                                       
CONECT  147  146  148                                                       
CONECT  148  147  149                                                       
CONECT  149  148  150                                                       
CONECT  150  149  151                                                       
CONECT  151  150  152                                                       
CONECT  152  151  153                                                       
CONECT  153  152  154                                                       
CONECT  154  153                                                            
CONECT  155   28                                                            
CONECT  156   31                                                            
CONECT  157   33                                                            
CONECT  158   36                                                            
CONECT  159   38                                                            
CONECT  160   40                                                            
CONECT  161   43                                                            
CONECT  162   45                                                            
CONECT  163   47                                                            
CONECT  164   50                                                            
CONECT  165   52                                                            
CONECT  166   54                                                            
CONECT  167   56                                                            
CONECT  168   59                                                            
CONECT  169   61                                                            
CONECT  170   63                                                            
CONECT  171   65                                                            
CONECT  172   70                                                            
CONECT  173   74                                                            
CONECT  174   76                                                            
CONECT  175   83                                                            
CONECT  176   85                                                            
CONECT  177   91                                                            
CONECT  178   93                                                            
CONECT  179  100                                                            
CONECT  180  102                                                            
CONECT  181  108                                                            
CONECT  182  110                                                            
CONECT  183  117                                                            
CONECT  184  119                                                            
CONECT  185  132                                                            
CONECT  186  134                                                            
CONECT  187  136                                                            
CONECT  188  138                                                            
MASTER        0    0    0    0    0    0    0    0  188    0  388    0
END

COMPND    HMDB0012019
HETATM    1  C1  UNL     1       9.509  -4.036   5.066  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.654  -4.633   3.978  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.191  -4.698   4.385  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.374  -5.311   3.261  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.874  -5.376   3.685  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.113  -6.006   2.569  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.673  -6.149   2.779  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.102  -6.955   3.846  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.294  -6.578   5.271  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.747  -5.215   5.589  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.950  -4.912   7.050  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.357  -3.593   7.433  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.594  -3.319   8.926  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.948  -2.051   9.272  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.453  -0.935   9.760  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.579   0.226  10.027  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.632   0.768  11.251  1.00  0.00           O  
HETATM   18  C17 UNL     1       0.535   1.219   8.852  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.686   2.167   8.924  1.00  0.00           C  
HETATM   20  O2  UNL     1       1.754   3.256   8.177  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.522   3.365   6.862  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.678   3.571   6.084  1.00  0.00           O  
HETATM   23  C20 UNL     1       2.533   4.078   4.836  1.00  0.00           C  
HETATM   24  C21 UNL     1       3.599   5.178   4.608  1.00  0.00           C  
HETATM   25  O4  UNL     1       4.884   4.641   4.727  1.00  0.00           O  
HETATM   26  C22 UNL     1       1.251   4.499   4.294  1.00  0.00           C  
HETATM   27  O5  UNL     1       0.853   3.955   3.058  1.00  0.00           O  
HETATM   28  C23 UNL     1       0.618   4.943   2.115  1.00  0.00           C  
HETATM   29  O6  UNL     1      -0.804   5.107   2.178  1.00  0.00           O  
HETATM   30  C24 UNL     1      -0.978   6.199   1.260  1.00  0.00           C  
HETATM   31  C25 UNL     1      -2.267   6.838   1.700  1.00  0.00           C  
HETATM   32  O7  UNL     1      -2.121   7.283   3.016  1.00  0.00           O  
HETATM   33  C26 UNL     1      -1.069   5.570  -0.134  1.00  0.00           C  
HETATM   34  O8  UNL     1      -2.365   5.730  -0.513  1.00  0.00           O  
HETATM   35  C27 UNL     1      -2.490   6.339  -1.745  1.00  0.00           C  
HETATM   36  O9  UNL     1      -2.238   7.789  -1.523  1.00  0.00           O  
HETATM   37  C28 UNL     1      -1.806   8.149  -2.825  1.00  0.00           C  
HETATM   38  C29 UNL     1      -2.017   9.612  -2.979  1.00  0.00           C  
HETATM   39  O10 UNL     1      -1.582  10.052  -4.208  1.00  0.00           O  
HETATM   40  C30 UNL     1      -2.357   7.362  -3.931  1.00  0.00           C  
HETATM   41  O11 UNL     1      -2.497   8.211  -5.063  1.00  0.00           O  
HETATM   42  C31 UNL     1      -3.748   6.714  -3.714  1.00  0.00           C  
HETATM   43  O12 UNL     1      -4.602   7.597  -4.254  1.00  0.00           O  
HETATM   44  C32 UNL     1      -5.432   7.121  -5.269  1.00  0.00           C  
HETATM   45  O13 UNL     1      -4.585   7.079  -6.484  1.00  0.00           O  
HETATM   46  C33 UNL     1      -5.267   6.113  -7.248  1.00  0.00           C  
HETATM   47  C34 UNL     1      -4.381   5.328  -8.156  1.00  0.00           C  
HETATM   48  O14 UNL     1      -3.442   4.668  -7.303  1.00  0.00           O  
HETATM   49  C35 UNL     1      -6.351   6.865  -7.961  1.00  0.00           C  
HETATM   50  O15 UNL     1      -5.862   7.305  -9.189  1.00  0.00           O  
HETATM   51  C36 UNL     1      -6.897   7.949  -7.098  1.00  0.00           C  
HETATM   52  O16 UNL     1      -6.346   9.162  -7.587  1.00  0.00           O  
HETATM   53  C37 UNL     1      -6.619   7.858  -5.624  1.00  0.00           C  
HETATM   54  O17 UNL     1      -7.772   7.260  -5.068  1.00  0.00           O  
HETATM   55  C38 UNL     1      -3.887   6.401  -2.253  1.00  0.00           C  
HETATM   56  C39 UNL     1      -4.522   5.055  -1.971  1.00  0.00           C  
HETATM   57  C40 UNL     1      -5.951   5.057  -2.299  1.00  0.00           C  
HETATM   58  C41 UNL     1      -6.760   3.769  -2.249  1.00  0.00           C  
HETATM   59  O18 UNL     1      -6.596   6.022  -2.617  1.00  0.00           O  
HETATM   60  C42 UNL     1      -0.275   4.338  -0.192  1.00  0.00           C  
HETATM   61  O19 UNL     1      -0.645   3.094   0.142  1.00  0.00           O  
HETATM   62  C43 UNL     1      -0.595   2.111  -0.865  1.00  0.00           C  
HETATM   63  C44 UNL     1       0.577   2.068  -1.690  1.00  0.00           C  
HETATM   64  O20 UNL     1       0.650   1.238  -2.674  1.00  0.00           O  
HETATM   65  O21 UNL     1       1.725   2.844  -1.578  1.00  0.00           O  
HETATM   66  C45 UNL     1      -1.869   2.489  -1.719  1.00  0.00           C  
HETATM   67  C46 UNL     1      -3.000   2.005  -0.847  1.00  0.00           C  
HETATM   68  O22 UNL     1      -2.614   2.084   0.472  1.00  0.00           O  
HETATM   69  C47 UNL     1      -3.089   0.428  -1.128  1.00  0.00           C  
HETATM   70  N1  UNL     1      -3.662   0.368  -2.470  1.00  0.00           N  
HETATM   71  C48 UNL     1      -5.055   0.074  -2.629  1.00  0.00           C  
HETATM   72  C49 UNL     1      -5.653   0.063  -3.993  1.00  0.00           C  
HETATM   73  O23 UNL     1      -5.789  -0.168  -1.656  1.00  0.00           O  
HETATM   74  C50 UNL     1      -1.683   0.012  -1.133  1.00  0.00           C  
HETATM   75  C51 UNL     1      -1.228  -1.296  -0.677  1.00  0.00           C  
HETATM   76  O24 UNL     1       0.216  -1.214  -0.955  1.00  0.00           O  
HETATM   77  C52 UNL     1      -1.661  -2.622  -1.211  1.00  0.00           C  
HETATM   78  C53 UNL     1      -0.734  -3.564  -0.261  1.00  0.00           C  
HETATM   79  O25 UNL     1      -1.114  -3.308   1.025  1.00  0.00           O  
HETATM   80  O26 UNL     1      -2.848  -2.987  -0.932  1.00  0.00           O  
HETATM   81  C54 UNL     1      -3.791  -3.792  -1.545  1.00  0.00           C  
HETATM   82  C55 UNL     1      -4.839  -3.803  -0.514  1.00  0.00           C  
HETATM   83  O27 UNL     1      -5.923  -4.330  -0.552  1.00  0.00           O  
HETATM   84  O28 UNL     1      -4.580  -3.116   0.699  1.00  0.00           O  
HETATM   85  C56 UNL     1      -3.128  -5.167  -1.765  1.00  0.00           C  
HETATM   86  C57 UNL     1      -3.842  -6.072  -2.635  1.00  0.00           C  
HETATM   87  O29 UNL     1      -2.977  -6.610  -3.611  1.00  0.00           O  
HETATM   88  C58 UNL     1      -5.151  -5.645  -3.238  1.00  0.00           C  
HETATM   89  N2  UNL     1      -6.155  -6.349  -2.499  1.00  0.00           N  
HETATM   90  C59 UNL     1      -7.471  -6.694  -2.693  1.00  0.00           C  
HETATM   91  C60 UNL     1      -8.169  -7.504  -1.602  1.00  0.00           C  
HETATM   92  O30 UNL     1      -8.165  -6.425  -3.659  1.00  0.00           O  
HETATM   93  C61 UNL     1      -5.268  -4.141  -3.308  1.00  0.00           C  
HETATM   94  C62 UNL     1      -5.670  -3.630  -4.632  1.00  0.00           C  
HETATM   95  O31 UNL     1      -6.776  -4.448  -5.120  1.00  0.00           O  
HETATM   96  C63 UNL     1      -4.842  -3.463  -5.817  1.00  0.00           C  
HETATM   97  C64 UNL     1      -5.832  -2.733  -6.820  1.00  0.00           C  
HETATM   98  O32 UNL     1      -6.973  -3.479  -7.008  1.00  0.00           O  
HETATM   99  O33 UNL     1      -3.756  -2.693  -5.842  1.00  0.00           O  
HETATM  100  C65 UNL     1      -2.577  -3.087  -6.386  1.00  0.00           C  
HETATM  101  C66 UNL     1      -2.608  -3.674  -7.762  1.00  0.00           C  
HETATM  102  O34 UNL     1      -3.672  -3.990  -8.315  1.00  0.00           O  
HETATM  103  O35 UNL     1      -1.465  -3.893  -8.493  1.00  0.00           O  
HETATM  104  C67 UNL     1      -2.023  -4.288  -5.557  1.00  0.00           C  
HETATM  105  C68 UNL     1      -0.545  -4.449  -5.720  1.00  0.00           C  
HETATM  106  O36 UNL     1      -0.159  -5.522  -4.884  1.00  0.00           O  
HETATM  107  C69 UNL     1       0.173  -3.228  -5.206  1.00  0.00           C  
HETATM  108  N3  UNL     1       1.497  -3.151  -5.706  1.00  0.00           N  
HETATM  109  C70 UNL     1       2.581  -3.076  -4.776  1.00  0.00           C  
HETATM  110  C71 UNL     1       3.986  -2.985  -5.226  1.00  0.00           C  
HETATM  111  O37 UNL     1       2.343  -3.089  -3.541  1.00  0.00           O  
HETATM  112  C72 UNL     1      -0.707  -2.023  -5.404  1.00  0.00           C  
HETATM  113  C73 UNL     1      -0.028  -0.707  -5.354  1.00  0.00           C  
HETATM  114  O38 UNL     1      -0.983   0.285  -5.071  1.00  0.00           O  
HETATM  115  C74 UNL     1       0.838  -0.271  -6.469  1.00  0.00           C  
HETATM  116  O39 UNL     1       1.562   0.910  -6.057  1.00  0.00           O  
HETATM  117  C75 UNL     1       0.050   0.300  -7.666  1.00  0.00           C  
HETATM  118  O40 UNL     1      -0.738  -0.658  -8.270  1.00  0.00           O  
HETATM  119  O41 UNL     1      -1.610  -2.124  -6.364  1.00  0.00           O  
HETATM  120  O42 UNL     1      -4.261  -3.440  -2.753  1.00  0.00           O  
HETATM  121  O43 UNL     1      -0.910   0.912  -0.295  1.00  0.00           O  
HETATM  122  C76 UNL     1       0.975   4.621   0.719  1.00  0.00           C  
HETATM  123  O44 UNL     1       1.766   5.600   0.168  1.00  0.00           O  
HETATM  124  C77 UNL     1       0.052   4.381   5.248  1.00  0.00           C  
HETATM  125  O45 UNL     1      -0.975   5.245   4.952  1.00  0.00           O  
HETATM  126  C78 UNL     1       0.575   4.530   6.636  1.00  0.00           C  
HETATM  127  O46 UNL     1      -0.431   4.532   7.548  1.00  0.00           O  
HETATM  128  N4  UNL     1      -0.752   1.915   8.960  1.00  0.00           N  
HETATM  129  C79 UNL     1      -1.881   1.313   8.304  1.00  0.00           C  
HETATM  130  O47 UNL     1      -1.634   0.182   7.790  1.00  0.00           O  
HETATM  131  C80 UNL     1      -3.212   1.849   8.160  1.00  0.00           C  
HETATM  132  C81 UNL     1      -4.244   0.861   7.742  1.00  0.00           C  
HETATM  133  C82 UNL     1      -3.913  -0.055   6.636  1.00  0.00           C  
HETATM  134  C83 UNL     1      -3.346   0.496   5.383  1.00  0.00           C  
HETATM  135  C84 UNL     1      -3.077  -0.684   4.454  1.00  0.00           C  
HETATM  136  C85 UNL     1      -2.215  -0.291   3.246  1.00  0.00           C  
HETATM  137  C86 UNL     1      -0.859   0.087   3.733  1.00  0.00           C  
HETATM  138  C87 UNL     1       0.160   0.539   2.739  1.00  0.00           C  
HETATM  139  C88 UNL     1       1.453   0.859   3.524  1.00  0.00           C  
HETATM  140  C89 UNL     1       2.086  -0.313   4.158  1.00  0.00           C  
HETATM  141  C90 UNL     1       2.683  -1.234   3.074  1.00  0.00           C  
HETATM  142  C91 UNL     1       3.798  -0.521   2.390  1.00  0.00           C  
HETATM  143  C92 UNL     1       4.493  -1.421   1.360  1.00  0.00           C  
HETATM  144  C93 UNL     1       5.634  -0.566   0.854  1.00  0.00           C  
HETATM  145  C94 UNL     1       6.522  -1.161  -0.155  1.00  0.00           C  
HETATM  146  C95 UNL     1       5.841  -1.525  -1.441  1.00  0.00           C  
HETATM  147  C96 UNL     1       6.896  -2.076  -2.384  1.00  0.00           C  
HETATM  148  C97 UNL     1       7.544  -3.332  -1.916  1.00  0.00           C  
HETATM  149  C98 UNL     1       6.597  -4.496  -1.731  1.00  0.00           C  
HETATM  150  C99 UNL     1       7.466  -5.665  -1.297  1.00  0.00           C  
HETATM  151  CA0 UNL     1       6.649  -6.920  -1.084  1.00  0.00           C  
HETATM  152  CA1 UNL     1       7.611  -8.013  -0.661  1.00  0.00           C  
HETATM  153  CA2 UNL     1       6.911  -9.336  -0.416  1.00  0.00           C  
HETATM  154  CA3 UNL     1       5.897  -9.105   0.698  1.00  0.00           C  
HETATM  155  H1  UNL     1       9.052  -3.093   5.430  1.00  0.00           H  
HETATM  156  H2  UNL     1      10.529  -3.889   4.648  1.00  0.00           H  
HETATM  157  H3  UNL     1       9.577  -4.741   5.925  1.00  0.00           H  
HETATM  158  H4  UNL     1       8.752  -4.055   3.040  1.00  0.00           H  
HETATM  159  H5  UNL     1       9.080  -5.634   3.753  1.00  0.00           H  
HETATM  160  H6  UNL     1       6.894  -3.642   4.563  1.00  0.00           H  
HETATM  161  H7  UNL     1       7.015  -5.255   5.302  1.00  0.00           H  
HETATM  162  H8  UNL     1       6.696  -6.351   3.048  1.00  0.00           H  
HETATM  163  H9  UNL     1       6.427  -4.708   2.340  1.00  0.00           H  
HETATM  164  H10 UNL     1       4.871  -5.871   4.644  1.00  0.00           H  
HETATM  165  H11 UNL     1       4.546  -4.322   3.852  1.00  0.00           H  
HETATM  166  H12 UNL     1       4.602  -6.954   2.213  1.00  0.00           H  
HETATM  167  H13 UNL     1       4.293  -5.311   1.666  1.00  0.00           H  
HETATM  168  H14 UNL     1       2.179  -5.117   2.835  1.00  0.00           H  
HETATM  169  H15 UNL     1       2.252  -6.560   1.788  1.00  0.00           H  
HETATM  170  H16 UNL     1       2.563  -8.001   3.750  1.00  0.00           H  
HETATM  171  H17 UNL     1       1.016  -7.177   3.622  1.00  0.00           H  
HETATM  172  H18 UNL     1       1.562  -7.290   5.840  1.00  0.00           H  
HETATM  173  H19 UNL     1       3.262  -6.833   5.650  1.00  0.00           H  
HETATM  174  H20 UNL     1       0.653  -5.234   5.384  1.00  0.00           H  
HETATM  175  H21 UNL     1       2.158  -4.440   4.916  1.00  0.00           H  
HETATM  176  H22 UNL     1       3.055  -4.860   7.243  1.00  0.00           H  
HETATM  177  H23 UNL     1       1.507  -5.741   7.628  1.00  0.00           H  
HETATM  178  H24 UNL     1       1.716  -2.788   6.795  1.00  0.00           H  
HETATM  179  H25 UNL     1       0.248  -3.657   7.253  1.00  0.00           H  
HETATM  180  H26 UNL     1       1.009  -4.120   9.463  1.00  0.00           H  
HETATM  181  H27 UNL     1       2.655  -3.392   9.155  1.00  0.00           H  
HETATM  182  H28 UNL     1      -0.159  -2.042   9.083  1.00  0.00           H  
HETATM  183  H29 UNL     1       2.512  -0.893   9.952  1.00  0.00           H  
HETATM  184  H30 UNL     1      -0.502  -0.240   9.976  1.00  0.00           H  
HETATM  185  H31 UNL     1       1.383   0.482  11.825  1.00  0.00           H  
HETATM  186  H32 UNL     1       0.491   0.579   7.968  1.00  0.00           H  
HETATM  187  H33 UNL     1       1.752   2.440  10.040  1.00  0.00           H  
HETATM  188  H34 UNL     1       2.665   1.594   8.789  1.00  0.00           H  
HETATM  189  H35 UNL     1       1.068   2.435   6.485  1.00  0.00           H  
HETATM  190  H36 UNL     1       2.925   3.253   4.134  1.00  0.00           H  
HETATM  191  H37 UNL     1       3.517   5.972   5.373  1.00  0.00           H  
HETATM  192  H38 UNL     1       3.493   5.543   3.579  1.00  0.00           H  
HETATM  193  H39 UNL     1       5.001   4.396   5.678  1.00  0.00           H  
HETATM  194  H40 UNL     1       1.285   5.618   4.094  1.00  0.00           H  
HETATM  195  H41 UNL     1       0.969   5.958   2.475  1.00  0.00           H  
HETATM  196  H42 UNL     1      -0.165   6.921   1.345  1.00  0.00           H  
HETATM  197  H43 UNL     1      -2.673   7.593   1.045  1.00  0.00           H  
HETATM  198  H44 UNL     1      -3.028   5.999   1.717  1.00  0.00           H  
HETATM  199  H45 UNL     1      -2.833   6.904   3.569  1.00  0.00           H  
HETATM  200  H46 UNL     1      -0.453   6.283  -0.852  1.00  0.00           H  
HETATM  201  H47 UNL     1      -1.683   6.169  -2.418  1.00  0.00           H  
HETATM  202  H48 UNL     1      -0.671   7.999  -2.771  1.00  0.00           H  
HETATM  203  H49 UNL     1      -1.502  10.173  -2.131  1.00  0.00           H  
HETATM  204  H50 UNL     1      -3.108   9.816  -2.894  1.00  0.00           H  
HETATM  205  H51 UNL     1      -0.598  10.052  -4.288  1.00  0.00           H  
HETATM  206  H52 UNL     1      -1.613   6.607  -4.274  1.00  0.00           H  
HETATM  207  H53 UNL     1      -3.296   8.788  -4.849  1.00  0.00           H  
HETATM  208  H54 UNL     1      -3.792   5.731  -4.281  1.00  0.00           H  
HETATM  209  H55 UNL     1      -5.524   6.037  -5.120  1.00  0.00           H  
HETATM  210  H56 UNL     1      -5.737   5.375  -6.532  1.00  0.00           H  
HETATM  211  H57 UNL     1      -4.969   4.462  -8.570  1.00  0.00           H  
HETATM  212  H58 UNL     1      -3.854   5.901  -8.932  1.00  0.00           H  
HETATM  213  H59 UNL     1      -3.769   4.610  -6.389  1.00  0.00           H  
HETATM  214  H60 UNL     1      -7.183   6.151  -8.176  1.00  0.00           H  
HETATM  215  H61 UNL     1      -6.159   6.732  -9.943  1.00  0.00           H  
HETATM  216  H62 UNL     1      -8.008   8.047  -7.267  1.00  0.00           H  
HETATM  217  H63 UNL     1      -5.353   9.060  -7.648  1.00  0.00           H  
HETATM  218  H64 UNL     1      -6.590   8.949  -5.284  1.00  0.00           H  
HETATM  219  H65 UNL     1      -8.358   7.962  -4.672  1.00  0.00           H  
HETATM  220  H66 UNL     1      -4.455   7.191  -1.737  1.00  0.00           H  
HETATM  221  H67 UNL     1      -4.412   4.797  -0.903  1.00  0.00           H  
HETATM  222  H68 UNL     1      -3.987   4.239  -2.536  1.00  0.00           H  
HETATM  223  H69 UNL     1      -7.431   3.740  -3.133  1.00  0.00           H  
HETATM  224  H70 UNL     1      -6.108   2.890  -2.128  1.00  0.00           H  
HETATM  225  H71 UNL     1      -7.412   3.809  -1.353  1.00  0.00           H  
HETATM  226  H72 UNL     1       0.136   4.341  -1.279  1.00  0.00           H  
HETATM  227  H73 UNL     1       2.534   2.505  -1.050  1.00  0.00           H  
HETATM  228  H74 UNL     1      -1.893   3.548  -1.860  1.00  0.00           H  
HETATM  229  H75 UNL     1      -1.747   1.993  -2.674  1.00  0.00           H  
HETATM  230  H76 UNL     1      -3.962   2.443  -1.002  1.00  0.00           H  
HETATM  231  H77 UNL     1      -3.426   2.099   1.048  1.00  0.00           H  
HETATM  232  H78 UNL     1      -3.684   0.080  -0.328  1.00  0.00           H  
HETATM  233  H79 UNL     1      -3.088   0.525  -3.297  1.00  0.00           H  
HETATM  234  H80 UNL     1      -6.707  -0.286  -3.963  1.00  0.00           H  
HETATM  235  H81 UNL     1      -5.629   1.140  -4.358  1.00  0.00           H  
HETATM  236  H82 UNL     1      -5.065  -0.548  -4.675  1.00  0.00           H  
HETATM  237  H83 UNL     1      -1.215   0.180  -2.159  1.00  0.00           H  
HETATM  238  H84 UNL     1      -1.202  -1.291   0.456  1.00  0.00           H  
HETATM  239  H85 UNL     1       0.353  -1.412  -1.914  1.00  0.00           H  
HETATM  240  H86 UNL     1      -1.220  -2.877  -2.212  1.00  0.00           H  
HETATM  241  H87 UNL     1      -0.728  -4.558  -0.618  1.00  0.00           H  
HETATM  242  H88 UNL     1       0.266  -3.120  -0.436  1.00  0.00           H  
HETATM  243  H89 UNL     1      -0.458  -2.874   1.610  1.00  0.00           H  
HETATM  244  H90 UNL     1      -4.249  -2.148   0.673  1.00  0.00           H  
HETATM  245  H91 UNL     1      -2.166  -4.893  -2.330  1.00  0.00           H  
HETATM  246  H92 UNL     1      -2.853  -5.610  -0.784  1.00  0.00           H  
HETATM  247  H93 UNL     1      -4.043  -7.031  -2.007  1.00  0.00           H  
HETATM  248  H94 UNL     1      -2.099  -6.808  -3.202  1.00  0.00           H  
HETATM  249  H95 UNL     1      -5.223  -6.009  -4.283  1.00  0.00           H  
HETATM  250  H96 UNL     1      -5.788  -6.771  -1.512  1.00  0.00           H  
HETATM  251  H97 UNL     1      -7.589  -8.453  -1.525  1.00  0.00           H  
HETATM  252  H98 UNL     1      -9.215  -7.641  -1.872  1.00  0.00           H  
HETATM  253  H99 UNL     1      -8.060  -6.931  -0.660  1.00  0.00           H  
HETATM  254  HA0 UNL     1      -6.194  -3.937  -2.668  1.00  0.00           H  
HETATM  255  HA1 UNL     1      -6.198  -2.638  -4.448  1.00  0.00           H  
HETATM  256  HA2 UNL     1      -7.630  -4.045  -4.843  1.00  0.00           H  
HETATM  257  HA3 UNL     1      -4.728  -4.452  -6.316  1.00  0.00           H  
HETATM  258  HA4 UNL     1      -6.228  -1.825  -6.221  1.00  0.00           H  
HETATM  259  HA5 UNL     1      -5.345  -2.289  -7.656  1.00  0.00           H  
HETATM  260  HA6 UNL     1      -6.718  -4.313  -7.472  1.00  0.00           H  
HETATM  261  HA7 UNL     1      -1.248  -3.338  -9.324  1.00  0.00           H  
HETATM  262  HA8 UNL     1      -2.337  -4.109  -4.540  1.00  0.00           H  
HETATM  263  HA9 UNL     1      -2.498  -5.218  -5.920  1.00  0.00           H  
HETATM  264  HB0 UNL     1      -0.277  -4.741  -6.720  1.00  0.00           H  
HETATM  265  HB1 UNL     1      -0.522  -6.378  -5.166  1.00  0.00           H  
HETATM  266  HB2 UNL     1       0.263  -3.392  -4.077  1.00  0.00           H  
HETATM  267  HB3 UNL     1       1.711  -3.175  -6.709  1.00  0.00           H  
HETATM  268  HB4 UNL     1       4.310  -3.912  -5.733  1.00  0.00           H  
HETATM  269  HB5 UNL     1       4.113  -2.069  -5.851  1.00  0.00           H  
HETATM  270  HB6 UNL     1       4.660  -2.859  -4.346  1.00  0.00           H  
HETATM  271  HB7 UNL     1      -1.350  -1.995  -4.417  1.00  0.00           H  
HETATM  272  HB8 UNL     1       0.644  -0.729  -4.427  1.00  0.00           H  
HETATM  273  HB9 UNL     1      -0.469   1.151  -5.179  1.00  0.00           H  
HETATM  274  HC0 UNL     1       1.588  -0.921  -6.865  1.00  0.00           H  
HETATM  275  HC1 UNL     1       1.786   0.867  -5.111  1.00  0.00           H  
HETATM  276  HC2 UNL     1       0.815   0.622  -8.431  1.00  0.00           H  
HETATM  277  HC3 UNL     1      -0.480   1.246  -7.403  1.00  0.00           H  
HETATM  278  HC4 UNL     1      -1.229  -0.267  -9.016  1.00  0.00           H  
HETATM  279  HC5 UNL     1       1.599   3.689   0.768  1.00  0.00           H  
HETATM  280  HC6 UNL     1       2.173   6.195   0.829  1.00  0.00           H  
HETATM  281  HC7 UNL     1      -0.319   3.348   5.098  1.00  0.00           H  
HETATM  282  HC8 UNL     1      -1.194   5.865   5.704  1.00  0.00           H  
HETATM  283  HC9 UNL     1       1.128   5.500   6.771  1.00  0.00           H  
HETATM  284  HD0 UNL     1      -0.564   5.337   8.090  1.00  0.00           H  
HETATM  285  HD1 UNL     1      -0.835   2.770   9.492  1.00  0.00           H  
HETATM  286  HD2 UNL     1      -3.259   2.779   7.534  1.00  0.00           H  
HETATM  287  HD3 UNL     1      -3.552   2.230   9.180  1.00  0.00           H  
HETATM  288  HD4 UNL     1      -5.228   1.395   7.584  1.00  0.00           H  
HETATM  289  HD5 UNL     1      -4.459   0.231   8.660  1.00  0.00           H  
HETATM  290  HD6 UNL     1      -4.929  -0.522   6.331  1.00  0.00           H  
HETATM  291  HD7 UNL     1      -3.325  -0.960   6.962  1.00  0.00           H  
HETATM  292  HD8 UNL     1      -2.485   1.115   5.447  1.00  0.00           H  
HETATM  293  HD9 UNL     1      -4.210   1.087   4.907  1.00  0.00           H  
HETATM  294  HE0 UNL     1      -2.566  -1.448   5.040  1.00  0.00           H  
HETATM  295  HE1 UNL     1      -4.065  -1.062   4.136  1.00  0.00           H  
HETATM  296  HE2 UNL     1      -2.129  -1.216   2.647  1.00  0.00           H  
HETATM  297  HE3 UNL     1      -2.731   0.459   2.638  1.00  0.00           H  
HETATM  298  HE4 UNL     1      -0.847   0.813   4.579  1.00  0.00           H  
HETATM  299  HE5 UNL     1      -0.427  -0.855   4.213  1.00  0.00           H  
HETATM  300  HE6 UNL     1      -0.166   1.505   2.332  1.00  0.00           H  
HETATM  301  HE7 UNL     1       0.419  -0.177   1.963  1.00  0.00           H  
HETATM  302  HE8 UNL     1       1.096   1.604   4.289  1.00  0.00           H  
HETATM  303  HE9 UNL     1       2.116   1.381   2.853  1.00  0.00           H  
HETATM  304  HF0 UNL     1       2.980   0.067   4.748  1.00  0.00           H  
HETATM  305  HF1 UNL     1       1.446  -0.926   4.799  1.00  0.00           H  
HETATM  306  HF2 UNL     1       1.889  -1.512   2.371  1.00  0.00           H  
HETATM  307  HF3 UNL     1       3.064  -2.140   3.562  1.00  0.00           H  
HETATM  308  HF4 UNL     1       3.420   0.382   1.851  1.00  0.00           H  
HETATM  309  HF5 UNL     1       4.530  -0.217   3.193  1.00  0.00           H  
HETATM  310  HF6 UNL     1       3.752  -1.647   0.583  1.00  0.00           H  
HETATM  311  HF7 UNL     1       4.820  -2.364   1.826  1.00  0.00           H  
HETATM  312  HF8 UNL     1       5.186   0.397   0.493  1.00  0.00           H  
HETATM  313  HF9 UNL     1       6.273  -0.228   1.721  1.00  0.00           H  
HETATM  314  HG0 UNL     1       7.010  -2.082   0.308  1.00  0.00           H  
HETATM  315  HG1 UNL     1       7.328  -0.406  -0.385  1.00  0.00           H  
HETATM  316  HG2 UNL     1       5.418  -0.642  -1.911  1.00  0.00           H  
HETATM  317  HG3 UNL     1       5.065  -2.299  -1.260  1.00  0.00           H  
HETATM  318  HG4 UNL     1       7.721  -1.280  -2.351  1.00  0.00           H  
HETATM  319  HG5 UNL     1       6.604  -2.111  -3.428  1.00  0.00           H  
HETATM  320  HG6 UNL     1       8.254  -3.659  -2.731  1.00  0.00           H  
HETATM  321  HG7 UNL     1       8.197  -3.156  -1.046  1.00  0.00           H  
HETATM  322  HG8 UNL     1       5.817  -4.297  -0.989  1.00  0.00           H  
HETATM  323  HG9 UNL     1       6.103  -4.675  -2.704  1.00  0.00           H  
HETATM  324  HH0 UNL     1       7.927  -5.392  -0.338  1.00  0.00           H  
HETATM  325  HH1 UNL     1       8.180  -5.826  -2.124  1.00  0.00           H  
HETATM  326  HH2 UNL     1       6.111  -7.193  -2.000  1.00  0.00           H  
HETATM  327  HH3 UNL     1       5.894  -6.717  -0.290  1.00  0.00           H  
HETATM  328  HH4 UNL     1       8.395  -8.110  -1.427  1.00  0.00           H  
HETATM  329  HH5 UNL     1       8.131  -7.655   0.263  1.00  0.00           H  
HETATM  330  HH6 UNL     1       6.434  -9.702  -1.332  1.00  0.00           H  
HETATM  331  HH7 UNL     1       7.656 -10.088  -0.082  1.00  0.00           H  
HETATM  332  HH8 UNL     1       6.382  -8.722   1.623  1.00  0.00           H  
HETATM  333  HH9 UNL     1       5.084  -8.458   0.345  1.00  0.00           H  
HETATM  334  HI0 UNL     1       5.445 -10.090   0.965  1.00  0.00           H  
CONECT    1    2  155  156  157
CONECT    2    3  158  159
CONECT    3    4  160  161
CONECT    4    5  162  163
CONECT    5    6  164  165
CONECT    6    7  166  167
CONECT    7    8  168  169
CONECT    8    9  170  171
CONECT    9   10  172  173
CONECT   10   11  174  175
CONECT   11   12  176  177
CONECT   12   13  178  179
CONECT   13   14  180  181
CONECT   14   15   15  182
CONECT   15   16  183
CONECT   16   17   18  184
CONECT   17  185
CONECT   18   19  128  186
CONECT   19   20  187  188
CONECT   20   21
CONECT   21   22  126  189
CONECT   22   23
CONECT   23   24   26  190
CONECT   24   25  191  192
CONECT   25  193
CONECT   26   27  124  194
CONECT   27   28
CONECT   28   29  122  195
CONECT   29   30
CONECT   30   31   33  196
CONECT   31   32  197  198
CONECT   32  199
CONECT   33   34   60  200
CONECT   34   35
CONECT   35   36   55  201
CONECT   36   37
CONECT   37   38   40  202
CONECT   38   39  203  204
CONECT   39  205
CONECT   40   41   42  206
CONECT   41  207
CONECT   42   43   55  208
CONECT   43   44
CONECT   44   45   53  209
CONECT   45   46
CONECT   46   47   49  210
CONECT   47   48  211  212
CONECT   48  213
CONECT   49   50   51  214
CONECT   50  215
CONECT   51   52   53  216
CONECT   52  217
CONECT   53   54  218
CONECT   54  219
CONECT   55   56  220
CONECT   56   57  221  222
CONECT   57   58   59   59
CONECT   58  223  224  225
CONECT   60   61  122  226
CONECT   61   62
CONECT   62   63   66  121
CONECT   63   64   64   65
CONECT   65  227
CONECT   66   67  228  229
CONECT   67   68   69  230
CONECT   68  231
CONECT   69   70   74  232
CONECT   70   71  233
CONECT   71   72   73   73
CONECT   72  234  235  236
CONECT   74   75  121  237
CONECT   75   76   77  238
CONECT   76  239
CONECT   77   78   80  240
CONECT   78   79  241  242
CONECT   79  243
CONECT   80   81
CONECT   81   82   85  120
CONECT   82   83   83   84
CONECT   84  244
CONECT   85   86  245  246
CONECT   86   87   88  247
CONECT   87  248
CONECT   88   89   93  249
CONECT   89   90  250
CONECT   90   91   92   92
CONECT   91  251  252  253
CONECT   93   94  120  254
CONECT   94   95   96  255
CONECT   95  256
CONECT   96   97   99  257
CONECT   97   98  258  259
CONECT   98  260
CONECT   99  100
CONECT  100  101  104  119
CONECT  101  102  102  103
CONECT  103  261
CONECT  104  105  262  263
CONECT  105  106  107  264
CONECT  106  265
CONECT  107  108  112  266
CONECT  108  109  267
CONECT  109  110  111  111
CONECT  110  268  269  270
CONECT  112  113  119  271
CONECT  113  114  115  272
CONECT  114  273
CONECT  115  116  117  274
CONECT  116  275
CONECT  117  118  276  277
CONECT  118  278
CONECT  122  123  279
CONECT  123  280
CONECT  124  125  126  281
CONECT  125  282
CONECT  126  127  283
CONECT  127  284
CONECT  128  129  285
CONECT  129  130  130  131
CONECT  131  132  286  287
CONECT  132  133  288  289
CONECT  133  134  290  291
CONECT  134  135  292  293
CONECT  135  136  294  295
CONECT  136  137  296  297
CONECT  137  138  298  299
CONECT  138  139  300  301
CONECT  139  140  302  303
CONECT  140  141  304  305
CONECT  141  142  306  307
CONECT  142  143  308  309
CONECT  143  144  310  311
CONECT  144  145  312  313
CONECT  145  146  314  315
CONECT  146  147  316  317
CONECT  147  148  318  319
CONECT  148  149  320  321
CONECT  149  150  322  323
CONECT  150  151  324  325
CONECT  151  152  326  327
CONECT  152  153  328  329
CONECT  153  154  330  331
CONECT  154  332  333  334
END

HMDB0012019
     RDKit          3D
Ganglioside GT1c (d18:1/25:0)
334340  0  0  0  0  0  0  0  0999 V2000
    9.5095   -4.0355    5.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6540   -4.6328    3.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1913   -4.6985    4.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3741   -5.3114    3.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744   -5.3764    3.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131   -6.0059    2.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728   -6.1490    2.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -6.9550    3.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944   -6.5782    5.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -5.2150    5.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -4.9121    7.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572   -3.5925    7.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   -3.3188    8.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476   -2.0506    9.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -0.9353    9.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789    0.2259   10.0274 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6318    0.7683   11.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    1.2187    8.8519 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6864    2.1670    8.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    3.2563    8.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    3.3652    6.8618 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6781    3.5713    6.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335    4.0777    4.8365 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5987    5.1783    4.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    4.6414    4.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506    4.4990    4.2939 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8532    3.9545    3.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179    4.9428    2.1151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8035    5.1073    2.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780    6.1991    1.2598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2674    6.8380    1.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    7.2832    3.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    5.5699   -0.1342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3649    5.7295   -0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904    6.3387   -1.7450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2384    7.7894   -1.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061    8.1491   -2.8252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0171    9.6116   -2.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823   10.0523   -4.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572    7.3620   -3.9305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4972    8.2109   -5.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480    6.7144   -3.7141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6016    7.5968   -4.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4316    7.1208   -5.2685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5846    7.0790   -6.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673    6.1126   -7.2476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3808    5.3279   -8.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423    4.6684   -7.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3512    6.8647   -7.9610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8622    7.3050   -9.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8969    7.9488   -7.0979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3458    9.1622   -7.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6193    7.8581   -5.6244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7723    7.2604   -5.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8873    6.4009   -2.2528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5225    5.0555   -1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9510    5.0574   -2.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7602    3.7685   -2.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5956    6.0217   -2.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    4.3383   -0.1923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6454    3.0939    0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954    2.1110   -0.8649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5766    2.0684   -1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    1.2382   -2.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    2.8438   -1.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    2.4894   -1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    2.0051   -0.8470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6137    2.0839    0.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892    0.4282   -1.1285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6620    0.3677   -2.4698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0552    0.0739   -2.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6535    0.0629   -3.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7891   -0.1683   -1.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833    0.0121   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276   -1.2964   -0.6767 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2155   -1.2135   -0.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -2.6216   -1.2114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7341   -3.5636   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140   -3.3079    1.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476   -2.9869   -0.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -3.7917   -1.5455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8386   -3.8033   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9230   -4.3300   -0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5801   -3.1159    0.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285   -5.1675   -1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417   -6.0718   -2.6350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9766   -6.6105   -3.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1512   -5.6449   -3.2381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1549   -6.3488   -2.4995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4712   -6.6938   -2.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀₃H₁₈₀N₄O₄₇

Average Molecular Weight

2226.5299

Monoisotopic Molecular Weight

2225.181789014

IUPAC Name

(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-pentacosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C103H180N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-73(124)107-61(62(119)42-40-38-36-34-32-30-20-18-16-14-12-10-8-2)55-141-95-85(133)83(131)88(71(53-113)144-95)147-97-86(134)93(89(72(54-114)145-97)148-94-60(44-56(3)115)87(79(127)68(50-110)142-94)146-96-84(132)82(130)78(126)67(49-109)143-96)154-103(100(139)140)47-65(122)76(106-59(6)118)92(153-103)81(129)70(52-112)150-102(99(137)138)46-64(121)75(105-58(5)117)91(152-102)80(128)69(51-111)149-101(98(135)136)45-63(120)74(104-57(4)116)90(151-101)77(125)66(123)48-108/h40,42,60-72,74-97,108-114,119-123,125-134H,7-39,41,43-55H2,1-6H3,(H,104,116)(H,105,117)(H,106,118)(H,107,124)(H,135,136)(H,137,138)(H,139,140)/t60-,61+,62-,63+,64+,65+,66-,67-,68-,69-,70-,71-,72-,74-,75-,76-,77-,78+,79+,80-,81-,82+,83-,84-,85-,86-,87-,88-,89+,90?,91?,92?,93-,94+,95-,96+,97+,101-,102-,103+/m1/s1

InChI Key

MVVASPSUGQOULR-YYDRNDETSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gangliosides. These are lipid molecules composed of a glycosphingolipid (ceramide and saccharide) with one or more sialic acids linked on the sugar chain. They are usually oligoglycosylceramides derived from lactosylceramide and containing a sialic acid residue such as N-acetylneuraminic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Gangliosides

Alternative Parents

Substituents

Neuaca2-3galb1-4glcb-cer_backbone
Glycosyl-n-acylsphingosine
Oligosaccharide
N-acylneuraminic acid
N-acylneuraminic acid or derivatives
Neuraminic acid
Fatty acyl glycoside
C-glucuronide
Alkyl glycoside
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Ketal
Fatty amide
N-acyl-amine
Oxane
Fatty acyl
Pyran
Acetamide
Ketone
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Primary alcohol
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Touch

Smooth (HMDB: HMDB0012019)

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0012019)

Source

Endogenous

Endogenous (HMDB: HMDB0012019)

Animal

Animal (HMDB: HMDB0012019)

Exogenous

Food

Food (HMDB: HMDB0012019)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0012019)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0012019)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0012019)

Lipid metabolism pathway (HMDB: HMDB0012019)

Cellular process

Cell signaling (HMDB: HMDB0012019)

Biochemical process

Lipid transport (HMDB: HMDB0012019)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0012019)

Molecular messenger

Signaling molecule (HMDB: HMDB0012019)

Industrial application

Food and nutrition

Food additive (HMDB: HMDB0012019)

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0012019)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	1.38	ALOGPS
logP	1.31	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.26	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	47	ChemAxon
Hydrogen Donor Count	29	ChemAxon
Polar Surface Area	819.65 Å²	ChemAxon
Rotatable Bond Count	74	ChemAxon
Refractivity	530.58 m³·mol⁻¹	ChemAxon
Polarizability	238.67 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GT1c (d18:1/25:0) 10V, Negative-QTOF	splash10-0ul3-0090020000-a6522804bae638acfd9a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GT1c (d18:1/25:0) 20V, Negative-QTOF	splash10-0089-1290010000-6ce38571f9e442bd8e19	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GT1c (d18:1/25:0) 40V, Negative-QTOF	splash10-0fl0-2191312110-beabfb51e3a2d9b8999d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GT1c (d18:1/25:0) 10V, Positive-QTOF	splash10-0a6s-5191113021-21145c2ff098c29d1f88	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GT1c (d18:1/25:0) 20V, Positive-QTOF	splash10-056r-1292001000-0f77ae2dc6309b0dd846	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ganglioside GT1c (d18:1/25:0) 40V, Positive-QTOF	splash10-055f-3892012020-0d2c942b13b4507e368b	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028688

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Only showing the first 10 proteins. There are 41 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Globoside alpha-1,3-N-acetylgalactosaminyltransferase 1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
Gene Name:: GBGT1
Uniprot ID:: Q8N5D6
Molecular weight:: 40126.9

Enzyme Details

2. N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase

General function:: Involved in N-acetylglucosaminylphosphatidylinositol de
Specific function:: Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
Gene Name:: PIGL
Uniprot ID:: Q9Y2B2
Molecular weight:: 28530.965

Enzyme Details

3. Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGQ
Uniprot ID:: Q9BRB3
Molecular weight:: 65343.25

Enzyme Details

4. Phosphatidylinositol N-acetylglucosaminyltransferase subunit A

General function:: Involved in biosynthetic process
Specific function:: Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
Gene Name:: PIGA
Uniprot ID:: P37287
Molecular weight:: 54126.065

Enzyme Details

5. Phosphatidylinositol N-acetylglucosaminyltransferase subunit H

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGH
Uniprot ID:: Q14442
Molecular weight:: 21080.415

Enzyme Details

6. Phosphatidylinositol N-acetylglucosaminyltransferase subunit P

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltr
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGP
Uniprot ID:: P57054
Molecular weight:: 18089.055

Enzyme Details

7. Phosphatidylinositol N-acetylglucosaminyltransferase subunit C

General function:: Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:: Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:: PIGC
Uniprot ID:: Q92535
Molecular weight:: 33582.18

Enzyme Details

8. Ganglioside GM2 activator

General function:: Involved in sphingolipid activator protein activity
Specific function:: Binds gangliosides and stimulates ganglioside GM2 degradation. It stimulates only the breakdown of ganglioside GM2 and glycolipid GA2 by beta-hexosaminidase A. It extracts single GM2 molecules from membranes and presents them in soluble form to beta-hexosaminidase A for cleavage of N-acetyl-D-galactosamine and conversion to GM3
Gene Name:: GM2A
Uniprot ID:: P17900
Molecular weight:: 20838.1

Enzyme Details

9. T-cell surface glycoprotein CD1e, membrane-associated

General function:: Involved in immune response
Specific function:: T-cell surface glycoprotein CD1e, soluble is required for the presentation of glycolipid antigens on the cell surface. The membrane-associated form is not active
Gene Name:: CD1E
Uniprot ID:: P15812
Molecular weight:: 43626.1

Enzyme Details

10. Epididymal secretory protein E1

General function:: Involved in cholesterol binding
Specific function:: May be involved in the regulation of the lipid composition of sperm membranes during the maturation in the epididymis
Gene Name:: NPC2
Uniprot ID:: P61916
Molecular weight:: 16570.1

Only showing the first 10 proteins. There are 41 proteins in total.

Show all enzymes and transporters

Showing metabocard for Ganglioside GT1c (d18:1/25:0) (HMDB0012019)

MOL for HMDB0012019 (Ganglioside GT1c (d18:1/25:0))

3D MOL for HMDB0012019 (Ganglioside GT1c (d18:1/25:0))

3D SDF for HMDB0012019 (Ganglioside GT1c (d18:1/25:0))

3D-SDF for HMDB0012019 (Ganglioside GT1c (d18:1/25:0))

PDB for HMDB0012019 (Ganglioside GT1c (d18:1/25:0))

3D PDB for HMDB0012019 (Ganglioside GT1c (d18:1/25:0))

SMILES for HMDB0012019 (Ganglioside GT1c (d18:1/25:0))

INCHI for HMDB0012019 (Ganglioside GT1c (d18:1/25:0))

Structure for HMDB0012019 (Ganglioside GT1c (d18:1/25:0))

3D Structure for HMDB0012019 (Ganglioside GT1c (d18:1/25:0))

Predicted Kovats Retention Indices

MS/MS Spectra

Enzymes