Showing metabocard for Ganglioside GT1c (d18:1/22:0) (HMDB0012014)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-03-24 16:20:52 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:08 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0012014 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GT1c (d18:1/22:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GT1c (d18:1/22:0) 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 (d18:1/22:0) 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 for HMDB0012014 (Ganglioside GT1c (d18:1/22:0))
Mrv1652307191923502D
185191 0 0 1 0 999 V2000
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135185 1 6 0 0 0
M END
3D MOL for HMDB0012014 (Ganglioside GT1c (d18:1/22:0))HMDB0012014
RDKit 3D
Ganglioside GT1c (d18:1/22:0)
325331 0 0 0 0 0 0 0 0999 V2000
4.5982 5.3907 -7.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0328 6.5361 -6.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.1813 -7.6325 6.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3439 -7.9667 7.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5796 0.6555 9.4553 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1137 1.9402 9.7009 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2228 3.0608 9.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6851 4.4342 9.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3119 -2.8712 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.7254 -3.1103 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.2365 -0.2244 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8636 0.5821 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2762 -0.9378 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0687 -0.2477 -2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3068 1.1364 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2053 1.0760 -3.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8527 3.6777 -5.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9876 3.4802 -3.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9866 2.5627 -6.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3725 3.9576 -5.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0760 1.0578 -4.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5591 2.4935 -3.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5025 -1.0514 -8.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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15 16 1 0
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28192 1 1
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151324 1 0
151325 1 0
M END
3D SDF for HMDB0012014 (Ganglioside GT1c (d18:1/22:0))
Mrv1652307191923502D
185191 0 0 1 0 999 V2000
-25.7572 -11.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-25.0427 -11.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.7784 -9.8487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.8363 -12.1295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2873 -11.9443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3836 -9.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5390 -7.1051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9702 -6.9427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0499 -7.7923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5501 -7.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5109 -12.5142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1117 -13.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5964 -13.0397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7224 -10.8536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
25 24 1 6 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
28 27 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 6 0 0 0
31 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 1 0 0 0
35 34 1 6 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 6 0 0 0
38 39 1 0 0 0 0
37 40 1 0 0 0 0
40 41 1 6 0 0 0
42 41 1 6 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 1 0 0 0
45 46 1 0 0 0 0
44 47 1 0 0 0 0
47 48 1 1 0 0 0
47 49 1 0 0 0 0
49 50 1 6 0 0 0
51 50 1 1 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 1 0 0 0
54 55 1 0 0 0 0
53 56 1 0 0 0 0
56 57 1 1 0 0 0
56 58 1 0 0 0 0
58 59 1 1 0 0 0
58 60 1 0 0 0 0
51 60 1 0 0 0 0
60 61 1 6 0 0 0
49 62 1 0 0 0 0
42 62 1 0 0 0 0
62 63 1 6 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 2 0 0 0 0
40 67 1 0 0 0 0
67 68 1 6 0 0 0
69 68 1 6 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 6 0 0 0
71 73 1 0 0 0 0
73 74 1 1 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 2 0 0 0 0
73 78 1 0 0 0 0
78 79 1 0 0 0 0
69 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 6 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
82 85 1 1 0 0 0
86 85 1 1 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 1 0 0 0
88 90 1 0 0 0 0
90 91 1 6 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
92 94 2 0 0 0 0
90 95 1 0 0 0 0
95 96 1 0 0 0 0
86 96 1 0 0 0 0
95 97 1 0 0 0 0
97 98 1 1 0 0 0
97 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
99102 1 6 0 0 0
103102 1 6 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 6 0 0 0
105107 1 0 0 0 0
107108 1 1 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
109111 2 0 0 0 0
107112 1 0 0 0 0
112113 1 0 0 0 0
103113 1 0 0 0 0
112114 1 0 0 0 0
114115 1 6 0 0 0
114116 1 0 0 0 0
116117 1 6 0 0 0
116118 1 0 0 0 0
118119 1 0 0 0 0
103120 1 1 0 0 0
120121 1 0 0 0 0
120122 2 0 0 0 0
86123 1 6 0 0 0
123124 1 0 0 0 0
123125 2 0 0 0 0
69126 1 1 0 0 0
126127 1 0 0 0 0
126128 2 0 0 0 0
67129 1 0 0 0 0
35129 1 0 0 0 0
129130 1 1 0 0 0
33131 1 0 0 0 0
131132 1 6 0 0 0
131133 1 0 0 0 0
28133 1 0 0 0 0
133134 1 1 0 0 0
25135 1 0 0 0 0
135136 1 1 0 0 0
135137 1 0 0 0 0
137138 2 0 0 0 0
138139 1 4 0 0 0
139140 1 0 0 0 0
140141 1 0 0 0 0
141142 1 0 0 0 0
142143 1 0 0 0 0
143144 1 0 0 0 0
144145 1 0 0 0 0
145146 1 0 0 0 0
146147 1 0 0 0 0
147148 1 0 0 0 0
148149 1 0 0 0 0
149150 1 0 0 0 0
150151 1 0 0 0 0
25152 1 1 0 0 0
28153 1 1 0 0 0
30154 1 1 0 0 0
33155 1 6 0 0 0
35156 1 1 0 0 0
37157 1 1 0 0 0
40158 1 1 0 0 0
42159 1 6 0 0 0
44160 1 6 0 0 0
47161 1 6 0 0 0
49162 1 6 0 0 0
51163 1 6 0 0 0
53164 1 6 0 0 0
56165 1 6 0 0 0
58166 1 6 0 0 0
60167 1 1 0 0 0
62168 1 1 0 0 0
67169 1 1 0 0 0
71170 1 1 0 0 0
73171 1 6 0 0 0
80172 1 1 0 0 0
82173 1 1 0 0 0
88174 1 6 0 0 0
90175 1 1 0 0 0
97176 1 6 0 0 0
99177 1 1 0 0 0
105178 1 1 0 0 0
107179 1 6 0 0 0
114180 1 6 0 0 0
116181 1 1 0 0 0
129182 1 6 0 0 0
131183 1 1 0 0 0
133184 1 6 0 0 0
135185 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0012014
> <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)CCCCCCCCCCCCCCCCCCCCC)[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/C100H174N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-70(121)104-58(59(116)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)52-138-92-82(130)80(128)85(68(50-110)141-92)144-94-83(131)90(86(69(51-111)142-94)145-91-57(41-53(3)112)84(76(124)65(47-107)139-91)143-93-81(129)79(127)75(123)64(46-106)140-93)151-100(97(136)137)44-62(119)73(103-56(6)115)89(150-100)78(126)67(49-109)147-99(96(134)135)43-61(118)72(102-55(5)114)88(149-99)77(125)66(48-108)146-98(95(132)133)42-60(117)71(101-54(4)113)87(148-98)74(122)63(120)45-105/h37,39,57-69,71-94,105-111,116-120,122-131H,7-36,38,40-52H2,1-6H3,(H,101,113)(H,102,114)(H,103,115)(H,104,121)(H,132,133)(H,134,135)(H,136,137)/t57-,58+,59-,60+,61+,62+,63-,64-,65-,66-,67-,68-,69-,71-,72-,73-,74-,75+,76+,77-,78-,79+,80-,81-,82-,83-,84-,85-,86+,87?,88?,89?,90-,91+,92-,93+,94+,98-,99-,100+/m1/s1
> <INCHI_KEY>
IAUHNFPLJIJPAX-RMHGRDRFSA-N
> <FORMULA>
C100H174N4O47
> <MOLECULAR_WEIGHT>
2184.4502
> <EXACT_MASS>
2183.134838822
> <JCHEM_ACCEPTOR_COUNT>
47
> <JCHEM_ATOM_COUNT>
325
> <JCHEM_AVERAGE_POLARIZABILITY>
231.53374999757878
> <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)-6-{[(2S,3R)-2-docosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-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>
1.08
> <JCHEM_LOGP>
-0.02853493499999804
> <ALOGPS_LOGS>
-3.76
> <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>
516.7787999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
71
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.76e-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)-6-{[(2S,3R)-2-docosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-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
$$$$
3D-SDF for HMDB0012014 (Ganglioside GT1c (d18:1/22:0))HMDB0012014
RDKit 3D
Ganglioside GT1c (d18:1/22:0)
325331 0 0 0 0 0 0 0 0999 V2000
4.5982 5.3907 -7.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0328 6.5361 -6.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9089 6.7255 -5.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1708 7.8063 -4.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9446 7.9352 -3.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5232 6.6645 -3.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2887 7.0606 -2.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6217 6.2174 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0205 4.8828 -1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6639 4.4420 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4679 3.3171 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2600 1.8902 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1525 1.2487 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1695 1.3046 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6894 0.1188 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9130 -0.3385 -1.0611 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9676 -0.3942 -0.1490 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7529 -1.5537 -1.8546 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4855 -1.4104 -2.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4271 -2.6174 -3.4920 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1149 -2.7951 -3.9932 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2273 -4.0145 -3.3469 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3212 -4.5895 -3.7941 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1900 -5.8696 -4.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6087 -6.8519 -3.7007 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2286 -3.6582 -4.6965 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5370 -2.5522 -3.9222 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4538 -2.6669 -2.9650 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7564 -2.2657 -3.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6257 -2.6190 -2.4481 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0329 -2.8364 -2.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7774 -3.1933 -1.6306 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4251 -1.4860 -1.3248 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1533 -0.3711 -2.1165 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0720 0.6112 -2.2595 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4854 0.5277 -3.6862 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8122 0.8779 -3.7092 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2911 0.8513 -5.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6553 1.1047 -5.2313 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8931 2.2515 -3.1045 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7572 3.0062 -3.8449 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4789 2.8993 -3.1120 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0325 3.0167 -4.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0659 4.3214 -4.9132 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8464 4.1940 -6.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0554 5.2984 -6.8087 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2212 4.8994 -8.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1091 4.2118 -8.7283 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0481 6.4066 -6.6593 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9789 7.0931 -7.8943 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6853 5.8980 -6.3206 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9263 5.5855 -7.4693 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6884 4.7765 -5.3240 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0178 5.1322 -4.1517 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5611 2.0262 -2.2508 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4254 2.6686 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6751 2.8984 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2825 1.8963 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2836 4.0035 -0.2702 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1710 -2.0090 -0.6953 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5702 -1.5834 0.3975 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3206 -2.5970 1.3478 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9397 -3.8748 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9983 -4.8413 1.7741 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5295 -4.4069 -0.3318 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6722 -2.7816 2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4920 -3.3580 3.3902 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4589 -2.7492 4.2493 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1682 -3.4456 4.1028 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0313 -4.7192 4.7076 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4401 -4.8916 6.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3199 -6.3183 6.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8245 -3.9481 6.7679 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0037 -2.9232 3.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1520 -2.0095 4.0923 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5642 -1.1027 3.0296 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0883 -2.3868 4.7635 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2627 -0.9768 5.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2139 0.0745 4.7945 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2836 -3.2105 5.7473 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5532 -3.7696 6.0098 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6951 -2.9141 5.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4780 -1.9378 4.8671 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9219 -2.6110 6.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7641 -4.8576 4.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1579 -5.4183 5.2167 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5098 -6.3054 4.1580 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0194 -6.2228 6.4932 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2115 -6.8222 6.9677 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1813 -7.6325 6.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3439 -7.9667 7.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1983 -8.0015 5.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3449 -5.4085 7.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3848 -4.7348 8.4000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2674 -5.6808 9.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0122 -3.7699 9.4639 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5378 -4.6634 10.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3345 -5.2586 10.2214 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2122 -3.1277 9.8451 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0510 -1.9954 10.5275 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9526 -2.3552 12.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3807 -1.5972 12.7912 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5527 -3.5340 12.4107 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0186 -1.0112 10.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5641 0.3916 10.6106 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5911 1.2854 10.7270 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5796 0.6555 9.4553 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1137 1.9402 9.7009 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2228 3.0608 9.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6851 4.4342 9.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 2.8364 8.8433 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4702 -0.5364 9.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9316 -0.2414 9.2169 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5198 0.5906 10.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3357 -0.0071 7.8124 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7482 -0.1790 7.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0478 1.3298 7.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5241 1.2825 5.9059 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3241 -1.3222 10.6323 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4627 -4.5269 7.1538 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5921 -2.0034 2.3345 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1153 -1.8015 -1.8289 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9115 -1.7752 -1.3524 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3979 -3.3109 -5.8342 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3875 -4.2359 -6.8791 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0775 -3.0464 -5.4288 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5992 -1.9587 -6.1720 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6399 -2.7580 -1.0598 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2952 -3.8092 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3968 -4.4041 0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6245 -4.7079 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6254 -3.6541 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9815 -4.1646 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0012014 (Ganglioside GT1c (d18:1/22:0))HEADER PROTEIN 19-JUL-19 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUL-19 0 HETATM 1 C UNK 0 -48.080 -21.310 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -46.746 -20.540 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -45.413 -21.310 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -44.079 -20.540 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -42.745 -21.310 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -41.412 -20.540 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -40.078 -21.310 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -38.744 -20.540 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -37.411 -21.310 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -36.077 -20.540 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -34.743 -21.310 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -33.410 -20.540 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -32.076 -21.310 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -30.742 -20.540 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -29.409 -21.310 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -28.075 -20.540 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -26.741 -21.310 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -25.408 -20.540 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -24.074 -21.310 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -22.740 -20.540 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -21.406 -21.310 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -20.073 -20.540 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -20.073 -19.000 0.000 0.00 0.00 O+0 HETATM 24 N UNK 0 -18.739 -21.310 0.000 0.00 0.00 N+0 HETATM 25 C UNK 0 -17.405 -20.540 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -16.072 -21.310 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -14.738 -20.540 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -13.404 -21.310 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -12.071 -20.540 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -10.737 -21.310 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -10.399 -19.812 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -8.928 -19.355 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -10.737 -22.850 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -9.393 -23.650 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -8.070 -22.799 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -8.100 -21.259 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -6.782 -20.463 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.090 -19.499 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -9.270 -18.441 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -5.433 -21.207 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.339 -20.242 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -3.754 -18.680 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.826 -18.076 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.856 -16.536 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.194 -15.037 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -1.642 -13.575 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -4.205 -15.792 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -4.509 -14.238 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -5.523 -16.588 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -6.828 -15.782 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -6.901 -14.304 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -5.608 -13.469 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -5.685 -11.931 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.391 -11.095 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -4.468 -9.557 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -7.055 -11.228 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -7.132 -9.690 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -8.349 -12.064 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -9.719 -11.361 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -8.272 -13.602 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -9.566 -14.437 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -5.493 -18.128 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -7.085 -17.843 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -8.357 -16.895 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -8.178 -15.365 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -9.772 -17.505 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -5.403 -22.747 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -4.077 -23.545 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -2.737 -22.695 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.749 -21.535 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.251 -20.077 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -4.816 -19.342 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 -1.740 -19.781 0.000 0.00 0.00 C+0 HETATM 74 N UNK 0 -0.845 -18.475 0.000 0.00 0.00 N+0 HETATM 75 C UNK 0 -1.706 -17.175 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -3.458 -17.230 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 -0.304 -16.359 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 -0.727 -20.941 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 -1.225 -22.398 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 0.728 -20.280 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 1.387 -18.912 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 1.680 -21.548 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 1.061 -22.961 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 0.317 -24.308 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 3.266 -21.546 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 4.321 -22.668 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 4.875 -24.104 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 6.397 -24.342 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 6.481 -25.958 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 7.364 -23.143 0.000 0.00 0.00 C+0 HETATM 91 N UNK 0 8.792 -23.868 0.000 0.00 0.00 N+0 HETATM 92 C UNK 0 9.874 -25.009 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 9.869 -26.562 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 11.442 -25.360 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 6.809 -21.707 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 5.287 -21.469 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 8.136 -20.785 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 9.748 -20.747 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 7.704 -19.230 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 9.275 -18.767 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 10.786 -18.384 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 6.146 -18.672 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 5.145 -17.397 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 4.132 -16.237 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 4.630 -14.780 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 3.144 -14.125 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 6.142 -14.483 0.000 0.00 0.00 C+0 HETATM 108 N UNK 0 6.026 -12.890 0.000 0.00 0.00 N+0 HETATM 109 C UNK 0 5.486 -11.396 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 4.077 -10.757 0.000 0.00 0.00 C+0 HETATM 111 O UNK 0 5.959 -9.861 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 7.154 -15.643 0.000 0.00 0.00 C+0 HETATM 113 O UNK 0 6.656 -17.100 0.000 0.00 0.00 O+0 HETATM 114 C UNK 0 8.712 -15.069 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 10.204 -15.495 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 9.787 -13.825 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 9.110 -12.351 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 11.255 -13.094 0.000 0.00 0.00 C+0 HETATM 119 O UNK 0 12.055 -11.764 0.000 0.00 0.00 O+0 HETATM 120 C UNK 0 3.550 -17.805 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 3.644 -19.329 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 2.250 -16.927 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 3.337 -24.114 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 3.706 -25.687 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 2.098 -25.207 0.000 0.00 0.00 O+0 HETATM 126 C UNK 0 -2.387 -24.355 0.000 0.00 0.00 C+0 HETATM 127 O UNK 0 -2.654 -25.910 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 -1.981 -25.927 0.000 0.00 0.00 O+0 HETATM 129 C UNK 0 -6.722 -23.542 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 -6.822 -25.177 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 -12.071 -23.620 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 -12.372 -25.155 0.000 0.00 0.00 O+0 HETATM 133 C UNK 0 -13.404 -22.850 0.000 0.00 0.00 C+0 HETATM 134 O UNK 0 -14.738 -23.620 0.000 0.00 0.00 O+0 HETATM 135 C UNK 0 -17.405 -19.000 0.000 0.00 0.00 C+0 HETATM 136 O UNK 0 -16.072 -18.230 0.000 0.00 0.00 O+0 HETATM 137 C UNK 0 -18.739 -18.230 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 -18.739 -16.690 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 -17.405 -15.920 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 -17.405 -14.380 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 -16.072 -13.610 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 -16.072 -12.070 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 -14.738 -11.300 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 -14.738 -9.760 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 -13.404 -8.990 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 -13.404 -7.450 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 -12.071 -6.680 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 -12.071 -5.140 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 -10.737 -4.370 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 -10.737 -2.830 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 -9.403 -2.060 0.000 0.00 0.00 C+0 HETATM 152 H UNK 0 -18.208 -22.179 0.000 0.00 0.00 H+0 HETATM 153 H UNK 0 -13.588 -19.956 0.000 0.00 0.00 H+0 HETATM 154 H UNK 0 -9.191 -22.239 0.000 0.00 0.00 H+0 HETATM 155 H UNK 0 -10.525 -24.567 0.000 0.00 0.00 H+0 HETATM 156 H UNK 0 -9.877 -22.856 0.000 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.496 -18.526 0.000 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.008 -21.273 0.000 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.160 -16.585 0.000 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.665 -18.011 0.000 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.401 -14.364 0.000 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.843 -17.294 0.000 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.736 -14.749 0.000 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.408 -10.284 0.000 0.00 0.00 H+0 HETATM 165 H UNK 0 -8.131 -10.182 0.000 0.00 0.00 H+0 HETATM 166 H UNK 0 -10.114 -12.497 0.000 0.00 0.00 H+0 HETATM 167 H UNK 0 -9.493 -15.195 0.000 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.979 -19.912 0.000 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.150 -24.734 0.000 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.275 -18.935 0.000 0.00 0.00 H+0 HETATM 171 H UNK 0 0.001 -20.428 0.000 0.00 0.00 H+0 HETATM 172 H UNK 0 1.820 -19.985 0.000 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.136 -22.507 0.000 0.00 0.00 H+0 HETATM 174 H UNK 0 7.561 -25.335 0.000 0.00 0.00 H+0 HETATM 175 H UNK 0 9.028 -22.642 0.000 0.00 0.00 H+0 HETATM 176 H UNK 0 8.003 -22.296 0.000 0.00 0.00 H+0 HETATM 177 H UNK 0 6.316 -17.936 0.000 0.00 0.00 H+0 HETATM 178 H UNK 0 4.739 -13.263 0.000 0.00 0.00 H+0 HETATM 179 H UNK 0 7.411 -12.960 0.000 0.00 0.00 H+0 HETATM 180 H UNK 0 7.560 -14.546 0.000 0.00 0.00 H+0 HETATM 181 H UNK 0 8.494 -13.549 0.000 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.687 -23.360 0.000 0.00 0.00 H+0 HETATM 183 H UNK 0 -13.275 -25.177 0.000 0.00 0.00 H+0 HETATM 184 H UNK 0 -14.180 -24.341 0.000 0.00 0.00 H+0 HETATM 185 H UNK 0 -16.282 -20.260 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 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 135 152 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 133 153 CONECT 29 28 30 CONECT 30 29 31 33 154 CONECT 31 30 32 CONECT 32 31 CONECT 33 30 34 131 155 CONECT 34 33 35 CONECT 35 34 36 129 156 CONECT 36 35 37 CONECT 37 36 38 40 157 CONECT 38 37 39 CONECT 39 38 CONECT 40 37 41 67 158 CONECT 41 40 42 CONECT 42 41 43 62 159 CONECT 43 42 44 CONECT 44 43 45 47 160 CONECT 45 44 46 CONECT 46 45 CONECT 47 44 48 49 161 CONECT 48 47 CONECT 49 47 50 62 162 CONECT 50 49 51 CONECT 51 50 52 60 163 CONECT 52 51 53 CONECT 53 52 54 56 164 CONECT 54 53 55 CONECT 55 54 CONECT 56 53 57 58 165 CONECT 57 56 CONECT 58 56 59 60 166 CONECT 59 58 CONECT 60 58 51 61 167 CONECT 61 60 CONECT 62 49 42 63 168 CONECT 63 62 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 CONECT 67 40 68 129 169 CONECT 68 67 69 CONECT 69 68 70 79 126 CONECT 70 69 71 CONECT 71 70 72 73 170 CONECT 72 71 CONECT 73 71 74 78 171 CONECT 74 73 75 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 CONECT 78 73 79 80 CONECT 79 78 69 CONECT 80 78 81 82 172 CONECT 81 80 CONECT 82 80 83 85 173 CONECT 83 82 84 CONECT 84 83 CONECT 85 82 86 CONECT 86 85 87 96 123 CONECT 87 86 88 CONECT 88 87 89 90 174 CONECT 89 88 CONECT 90 88 91 95 175 CONECT 91 90 92 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 CONECT 95 90 96 97 CONECT 96 95 86 CONECT 97 95 98 99 176 CONECT 98 97 CONECT 99 97 100 102 177 CONECT 100 99 101 CONECT 101 100 CONECT 102 99 103 CONECT 103 102 104 113 120 CONECT 104 103 105 CONECT 105 104 106 107 178 CONECT 106 105 CONECT 107 105 108 112 179 CONECT 108 107 109 CONECT 109 108 110 111 CONECT 110 109 CONECT 111 109 CONECT 112 107 113 114 CONECT 113 112 103 CONECT 114 112 115 116 180 CONECT 115 114 CONECT 116 114 117 118 181 CONECT 117 116 CONECT 118 116 119 CONECT 119 118 CONECT 120 103 121 122 CONECT 121 120 CONECT 122 120 CONECT 123 86 124 125 CONECT 124 123 CONECT 125 123 CONECT 126 69 127 128 CONECT 127 126 CONECT 128 126 CONECT 129 67 35 130 182 CONECT 130 129 CONECT 131 33 132 133 183 CONECT 132 131 CONECT 133 131 28 134 184 CONECT 134 133 CONECT 135 25 136 137 185 CONECT 136 135 CONECT 137 135 138 CONECT 138 137 139 CONECT 139 138 140 CONECT 140 139 141 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 CONECT 152 25 CONECT 153 28 CONECT 154 30 CONECT 155 33 CONECT 156 35 CONECT 157 37 CONECT 158 40 CONECT 159 42 CONECT 160 44 CONECT 161 47 CONECT 162 49 CONECT 163 51 CONECT 164 53 CONECT 165 56 CONECT 166 58 CONECT 167 60 CONECT 168 62 CONECT 169 67 CONECT 170 71 CONECT 171 73 CONECT 172 80 CONECT 173 82 CONECT 174 88 CONECT 175 90 CONECT 176 97 CONECT 177 99 CONECT 178 105 CONECT 179 107 CONECT 180 114 CONECT 181 116 CONECT 182 129 CONECT 183 131 CONECT 184 133 CONECT 185 135 MASTER 0 0 0 0 0 0 0 0 185 0 382 0 END 3D PDB for HMDB0012014 (Ganglioside GT1c (d18:1/22:0))COMPND HMDB0012014 HETATM 1 C1 UNL 1 4.598 5.391 -7.545 1.00 0.00 C HETATM 2 C2 UNL 1 5.033 6.536 -6.615 1.00 0.00 C HETATM 3 C3 UNL 1 3.909 6.726 -5.637 1.00 0.00 C HETATM 4 C4 UNL 1 4.171 7.806 -4.618 1.00 0.00 C HETATM 5 C5 UNL 1 2.945 7.935 -3.792 1.00 0.00 C HETATM 6 C6 UNL 1 2.523 6.664 -3.029 1.00 0.00 C HETATM 7 C7 UNL 1 1.289 7.061 -2.275 1.00 0.00 C HETATM 8 C8 UNL 1 0.622 6.217 -1.353 1.00 0.00 C HETATM 9 C9 UNL 1 -0.021 4.883 -1.735 1.00 0.00 C HETATM 10 C10 UNL 1 -0.664 4.442 -0.441 1.00 0.00 C HETATM 11 C11 UNL 1 -1.468 3.317 -0.225 1.00 0.00 C HETATM 12 C12 UNL 1 -1.260 1.890 -0.336 1.00 0.00 C HETATM 13 C13 UNL 1 -0.152 1.249 0.469 1.00 0.00 C HETATM 14 C14 UNL 1 1.170 1.305 -0.291 1.00 0.00 C HETATM 15 C15 UNL 1 1.689 0.119 -0.430 1.00 0.00 C HETATM 16 C16 UNL 1 2.913 -0.338 -1.061 1.00 0.00 C HETATM 17 O1 UNL 1 3.968 -0.394 -0.149 1.00 0.00 O HETATM 18 C17 UNL 1 2.753 -1.554 -1.855 1.00 0.00 C HETATM 19 C18 UNL 1 1.486 -1.410 -2.734 1.00 0.00 C HETATM 20 O2 UNL 1 1.427 -2.617 -3.492 1.00 0.00 O HETATM 21 C19 UNL 1 0.115 -2.795 -3.993 1.00 0.00 C HETATM 22 O3 UNL 1 -0.227 -4.015 -3.347 1.00 0.00 O HETATM 23 C20 UNL 1 -1.321 -4.589 -3.794 1.00 0.00 C HETATM 24 C21 UNL 1 -1.190 -5.870 -4.547 1.00 0.00 C HETATM 25 O4 UNL 1 -0.609 -6.852 -3.701 1.00 0.00 O HETATM 26 C22 UNL 1 -2.229 -3.658 -4.697 1.00 0.00 C HETATM 27 O5 UNL 1 -2.537 -2.552 -3.922 1.00 0.00 O HETATM 28 C23 UNL 1 -3.454 -2.667 -2.965 1.00 0.00 C HETATM 29 O6 UNL 1 -4.756 -2.266 -3.459 1.00 0.00 O HETATM 30 C24 UNL 1 -5.626 -2.619 -2.448 1.00 0.00 C HETATM 31 C25 UNL 1 -7.033 -2.836 -2.763 1.00 0.00 C HETATM 32 O7 UNL 1 -7.777 -3.193 -1.631 1.00 0.00 O HETATM 33 C26 UNL 1 -5.425 -1.486 -1.325 1.00 0.00 C HETATM 34 O8 UNL 1 -5.153 -0.371 -2.117 1.00 0.00 O HETATM 35 C27 UNL 1 -6.072 0.611 -2.260 1.00 0.00 C HETATM 36 O9 UNL 1 -6.485 0.528 -3.686 1.00 0.00 O HETATM 37 C28 UNL 1 -7.812 0.878 -3.709 1.00 0.00 C HETATM 38 C29 UNL 1 -8.291 0.851 -5.154 1.00 0.00 C HETATM 39 O10 UNL 1 -9.655 1.105 -5.231 1.00 0.00 O HETATM 40 C30 UNL 1 -7.893 2.252 -3.105 1.00 0.00 C HETATM 41 O11 UNL 1 -8.757 3.006 -3.845 1.00 0.00 O HETATM 42 C31 UNL 1 -6.479 2.899 -3.112 1.00 0.00 C HETATM 43 O12 UNL 1 -6.032 3.017 -4.390 1.00 0.00 O HETATM 44 C32 UNL 1 -6.066 4.321 -4.913 1.00 0.00 C HETATM 45 O13 UNL 1 -6.846 4.194 -6.062 1.00 0.00 O HETATM 46 C33 UNL 1 -7.055 5.298 -6.809 1.00 0.00 C HETATM 47 C34 UNL 1 -7.221 4.899 -8.269 1.00 0.00 C HETATM 48 O14 UNL 1 -6.109 4.212 -8.728 1.00 0.00 O HETATM 49 C35 UNL 1 -6.048 6.407 -6.659 1.00 0.00 C HETATM 50 O15 UNL 1 -5.979 7.093 -7.894 1.00 0.00 O HETATM 51 C36 UNL 1 -4.685 5.898 -6.321 1.00 0.00 C HETATM 52 O16 UNL 1 -3.926 5.585 -7.469 1.00 0.00 O HETATM 53 C37 UNL 1 -4.688 4.777 -5.324 1.00 0.00 C HETATM 54 O17 UNL 1 -4.018 5.132 -4.152 1.00 0.00 O HETATM 55 C38 UNL 1 -5.561 2.026 -2.251 1.00 0.00 C HETATM 56 C39 UNL 1 -5.425 2.669 -0.895 1.00 0.00 C HETATM 57 C40 UNL 1 -6.675 2.898 -0.162 1.00 0.00 C HETATM 58 C41 UNL 1 -7.283 1.896 0.736 1.00 0.00 C HETATM 59 O18 UNL 1 -7.284 4.004 -0.270 1.00 0.00 O HETATM 60 C42 UNL 1 -4.171 -2.009 -0.695 1.00 0.00 C HETATM 61 O19 UNL 1 -3.570 -1.583 0.397 1.00 0.00 O HETATM 62 C43 UNL 1 -3.321 -2.597 1.348 1.00 0.00 C HETATM 63 C44 UNL 1 -2.940 -3.875 0.832 1.00 0.00 C HETATM 64 O20 UNL 1 -2.998 -4.841 1.774 1.00 0.00 O HETATM 65 O21 UNL 1 -2.530 -4.407 -0.332 1.00 0.00 O HETATM 66 C45 UNL 1 -4.672 -2.782 2.081 1.00 0.00 C HETATM 67 C46 UNL 1 -4.492 -3.358 3.390 1.00 0.00 C HETATM 68 O22 UNL 1 -5.459 -2.749 4.249 1.00 0.00 O HETATM 69 C47 UNL 1 -3.168 -3.446 4.103 1.00 0.00 C HETATM 70 N1 UNL 1 -3.031 -4.719 4.708 1.00 0.00 N HETATM 71 C48 UNL 1 -3.440 -4.892 6.126 1.00 0.00 C HETATM 72 C49 UNL 1 -3.320 -6.318 6.614 1.00 0.00 C HETATM 73 O23 UNL 1 -3.825 -3.948 6.768 1.00 0.00 O HETATM 74 C50 UNL 1 -2.004 -2.923 3.268 1.00 0.00 C HETATM 75 C51 UNL 1 -1.152 -2.009 4.092 1.00 0.00 C HETATM 76 O24 UNL 1 -0.564 -1.103 3.030 1.00 0.00 O HETATM 77 C52 UNL 1 0.088 -2.387 4.764 1.00 0.00 C HETATM 78 C53 UNL 1 0.263 -0.977 5.637 1.00 0.00 C HETATM 79 O25 UNL 1 0.214 0.075 4.795 1.00 0.00 O HETATM 80 O26 UNL 1 0.284 -3.211 5.747 1.00 0.00 O HETATM 81 C54 UNL 1 1.553 -3.770 6.010 1.00 0.00 C HETATM 82 C55 UNL 1 2.695 -2.914 5.868 1.00 0.00 C HETATM 83 O27 UNL 1 2.478 -1.938 4.867 1.00 0.00 O HETATM 84 O28 UNL 1 3.922 -2.611 6.291 1.00 0.00 O HETATM 85 C56 UNL 1 1.764 -4.858 4.875 1.00 0.00 C HETATM 86 C57 UNL 1 3.158 -5.418 5.217 1.00 0.00 C HETATM 87 O29 UNL 1 3.510 -6.305 4.158 1.00 0.00 O HETATM 88 C58 UNL 1 3.019 -6.223 6.493 1.00 0.00 C HETATM 89 N2 UNL 1 4.211 -6.822 6.968 1.00 0.00 N HETATM 90 C59 UNL 1 5.181 -7.633 6.250 1.00 0.00 C HETATM 91 C60 UNL 1 6.344 -7.967 7.254 1.00 0.00 C HETATM 92 O30 UNL 1 5.198 -8.002 5.180 1.00 0.00 O HETATM 93 C61 UNL 1 2.345 -5.408 7.588 1.00 0.00 C HETATM 94 C62 UNL 1 3.385 -4.735 8.400 1.00 0.00 C HETATM 95 O31 UNL 1 4.267 -5.681 9.040 1.00 0.00 O HETATM 96 C63 UNL 1 3.012 -3.770 9.464 1.00 0.00 C HETATM 97 C64 UNL 1 2.538 -4.663 10.696 1.00 0.00 C HETATM 98 O32 UNL 1 1.335 -5.259 10.221 1.00 0.00 O HETATM 99 O33 UNL 1 4.212 -3.128 9.845 1.00 0.00 O HETATM 100 C65 UNL 1 4.051 -1.995 10.528 1.00 0.00 C HETATM 101 C66 UNL 1 3.953 -2.355 12.046 1.00 0.00 C HETATM 102 O34 UNL 1 3.381 -1.597 12.791 1.00 0.00 O HETATM 103 O35 UNL 1 4.553 -3.534 12.411 1.00 0.00 O HETATM 104 C67 UNL 1 3.019 -1.011 10.232 1.00 0.00 C HETATM 105 C68 UNL 1 3.564 0.392 10.611 1.00 0.00 C HETATM 106 O36 UNL 1 2.591 1.285 10.727 1.00 0.00 O HETATM 107 C69 UNL 1 4.580 0.656 9.455 1.00 0.00 C HETATM 108 N3 UNL 1 5.114 1.940 9.701 1.00 0.00 N HETATM 109 C70 UNL 1 4.223 3.061 9.340 1.00 0.00 C HETATM 110 C71 UNL 1 4.685 4.434 9.548 1.00 0.00 C HETATM 111 O37 UNL 1 3.096 2.836 8.843 1.00 0.00 O HETATM 112 C72 UNL 1 5.470 -0.536 9.451 1.00 0.00 C HETATM 113 C73 UNL 1 6.932 -0.241 9.217 1.00 0.00 C HETATM 114 O38 UNL 1 7.520 0.591 10.120 1.00 0.00 O HETATM 115 C74 UNL 1 7.336 -0.007 7.812 1.00 0.00 C HETATM 116 O39 UNL 1 8.748 -0.179 7.723 1.00 0.00 O HETATM 117 C75 UNL 1 7.048 1.330 7.239 1.00 0.00 C HETATM 118 O40 UNL 1 7.524 1.283 5.906 1.00 0.00 O HETATM 119 O41 UNL 1 5.324 -1.322 10.632 1.00 0.00 O HETATM 120 O42 UNL 1 1.463 -4.527 7.154 1.00 0.00 O HETATM 121 O43 UNL 1 -2.592 -2.003 2.335 1.00 0.00 O HETATM 122 C76 UNL 1 -3.115 -1.801 -1.829 1.00 0.00 C HETATM 123 O44 UNL 1 -1.911 -1.775 -1.352 1.00 0.00 O HETATM 124 C77 UNL 1 -1.398 -3.311 -5.834 1.00 0.00 C HETATM 125 O45 UNL 1 -1.387 -4.236 -6.879 1.00 0.00 O HETATM 126 C78 UNL 1 0.077 -3.046 -5.429 1.00 0.00 C HETATM 127 O46 UNL 1 0.599 -1.959 -6.172 1.00 0.00 O HETATM 128 N4 UNL 1 2.640 -2.758 -1.060 1.00 0.00 N HETATM 129 C79 UNL 1 2.295 -3.809 -0.344 1.00 0.00 C HETATM 130 O47 UNL 1 1.397 -4.404 0.155 1.00 0.00 O HETATM 131 C80 UNL 1 3.624 -4.708 0.041 1.00 0.00 C HETATM 132 C81 UNL 1 4.625 -3.654 0.378 1.00 0.00 C HETATM 133 C82 UNL 1 5.982 -4.165 0.784 1.00 0.00 C HETATM 134 C83 UNL 1 6.821 -2.889 0.949 1.00 0.00 C HETATM 135 C84 UNL 1 6.994 -2.162 -0.359 1.00 0.00 C HETATM 136 C85 UNL 1 7.846 -0.886 -0.113 1.00 0.00 C HETATM 137 C86 UNL 1 8.037 -0.116 -1.382 1.00 0.00 C HETATM 138 C87 UNL 1 6.741 0.532 -1.890 1.00 0.00 C HETATM 139 C88 UNL 1 7.113 1.336 -3.137 1.00 0.00 C HETATM 140 C89 UNL 1 6.105 2.198 -3.712 1.00 0.00 C HETATM 141 C90 UNL 1 4.841 1.729 -4.343 1.00 0.00 C HETATM 142 C91 UNL 1 4.094 3.009 -4.659 1.00 0.00 C HETATM 143 C92 UNL 1 2.824 2.919 -5.364 1.00 0.00 C HETATM 144 C93 UNL 1 1.772 2.097 -4.685 1.00 0.00 C HETATM 145 C94 UNL 1 0.455 2.196 -5.472 1.00 0.00 C HETATM 146 C95 UNL 1 -0.599 1.368 -4.820 1.00 0.00 C HETATM 147 C96 UNL 1 -1.948 1.553 -5.542 1.00 0.00 C HETATM 148 C97 UNL 1 -1.892 1.155 -6.971 1.00 0.00 C HETATM 149 C98 UNL 1 -3.142 1.435 -7.723 1.00 0.00 C HETATM 150 C99 UNL 1 -4.371 0.707 -7.288 1.00 0.00 C HETATM 151 CA0 UNL 1 -4.184 -0.805 -7.441 1.00 0.00 C HETATM 152 H1 UNL 1 4.357 5.806 -8.565 1.00 0.00 H HETATM 153 H2 UNL 1 5.383 4.639 -7.661 1.00 0.00 H HETATM 154 H3 UNL 1 3.682 4.915 -7.192 1.00 0.00 H HETATM 155 H4 UNL 1 5.025 7.465 -7.265 1.00 0.00 H HETATM 156 H5 UNL 1 6.026 6.384 -6.189 1.00 0.00 H HETATM 157 H6 UNL 1 3.761 5.779 -5.095 1.00 0.00 H HETATM 158 H7 UNL 1 2.965 6.932 -6.189 1.00 0.00 H HETATM 159 H8 UNL 1 5.052 7.500 -4.020 1.00 0.00 H HETATM 160 H9 UNL 1 4.334 8.742 -5.188 1.00 0.00 H HETATM 161 H10 UNL 1 3.134 8.687 -2.979 1.00 0.00 H HETATM 162 H11 UNL 1 2.095 8.243 -4.418 1.00 0.00 H HETATM 163 H12 UNL 1 2.216 5.903 -3.792 1.00 0.00 H HETATM 164 H13 UNL 1 3.293 6.261 -2.397 1.00 0.00 H HETATM 165 H14 UNL 1 1.592 8.039 -1.750 1.00 0.00 H HETATM 166 H15 UNL 1 0.520 7.449 -3.052 1.00 0.00 H HETATM 167 H16 UNL 1 -0.266 6.796 -0.919 1.00 0.00 H HETATM 168 H17 UNL 1 1.212 6.009 -0.395 1.00 0.00 H HETATM 169 H18 UNL 1 0.685 4.179 -2.148 1.00 0.00 H HETATM 170 H19 UNL 1 -0.844 5.016 -2.469 1.00 0.00 H HETATM 171 H20 UNL 1 0.121 4.621 0.364 1.00 0.00 H HETATM 172 H21 UNL 1 -1.370 5.391 -0.188 1.00 0.00 H HETATM 173 H22 UNL 1 -2.006 3.443 0.851 1.00 0.00 H HETATM 174 H23 UNL 1 -2.484 3.546 -0.819 1.00 0.00 H HETATM 175 H24 UNL 1 -1.229 1.486 -1.398 1.00 0.00 H HETATM 176 H25 UNL 1 -2.234 1.388 0.036 1.00 0.00 H HETATM 177 H26 UNL 1 0.004 1.855 1.390 1.00 0.00 H HETATM 178 H27 UNL 1 -0.433 0.221 0.758 1.00 0.00 H HETATM 179 H28 UNL 1 1.539 2.241 -0.617 1.00 0.00 H HETATM 180 H29 UNL 1 1.061 -0.690 0.071 1.00 0.00 H HETATM 181 H30 UNL 1 3.226 0.489 -1.824 1.00 0.00 H HETATM 182 H31 UNL 1 3.675 -0.440 0.786 1.00 0.00 H HETATM 183 H32 UNL 1 3.579 -1.712 -2.572 1.00 0.00 H HETATM 184 H33 UNL 1 0.626 -1.275 -2.154 1.00 0.00 H HETATM 185 H34 UNL 1 1.780 -0.652 -3.453 1.00 0.00 H HETATM 186 H35 UNL 1 -0.430 -1.932 -3.631 1.00 0.00 H HETATM 187 H36 UNL 1 -1.976 -4.875 -2.901 1.00 0.00 H HETATM 188 H37 UNL 1 -2.218 -6.259 -4.836 1.00 0.00 H HETATM 189 H38 UNL 1 -0.591 -5.873 -5.441 1.00 0.00 H HETATM 190 H39 UNL 1 -0.376 -7.585 -4.316 1.00 0.00 H HETATM 191 H40 UNL 1 -3.037 -4.373 -4.836 1.00 0.00 H HETATM 192 H41 UNL 1 -3.726 -3.718 -2.643 1.00 0.00 H HETATM 193 H42 UNL 1 -5.230 -3.569 -2.003 1.00 0.00 H HETATM 194 H43 UNL 1 -7.521 -1.947 -3.204 1.00 0.00 H HETATM 195 H44 UNL 1 -7.194 -3.725 -3.458 1.00 0.00 H HETATM 196 H45 UNL 1 -7.105 -3.374 -0.902 1.00 0.00 H HETATM 197 H46 UNL 1 -6.328 -1.468 -0.746 1.00 0.00 H HETATM 198 H47 UNL 1 -6.955 0.485 -1.673 1.00 0.00 H HETATM 199 H48 UNL 1 -8.520 0.262 -3.142 1.00 0.00 H HETATM 200 H49 UNL 1 -8.117 -0.143 -5.599 1.00 0.00 H HETATM 201 H50 UNL 1 -7.799 1.625 -5.791 1.00 0.00 H HETATM 202 H51 UNL 1 -10.062 1.230 -4.340 1.00 0.00 H HETATM 203 H52 UNL 1 -8.223 2.252 -2.058 1.00 0.00 H HETATM 204 H53 UNL 1 -9.231 3.694 -3.357 1.00 0.00 H HETATM 205 H54 UNL 1 -6.654 3.876 -2.646 1.00 0.00 H HETATM 206 H55 UNL 1 -6.472 5.066 -4.182 1.00 0.00 H HETATM 207 H56 UNL 1 -8.056 5.786 -6.556 1.00 0.00 H HETATM 208 H57 UNL 1 -8.113 4.339 -8.464 1.00 0.00 H HETATM 209 H58 UNL 1 -7.288 5.831 -8.906 1.00 0.00 H HETATM 210 H59 UNL 1 -6.279 3.936 -9.659 1.00 0.00 H HETATM 211 H60 UNL 1 -6.396 7.155 -5.934 1.00 0.00 H HETATM 212 H61 UNL 1 -5.314 6.657 -8.493 1.00 0.00 H HETATM 213 H62 UNL 1 -4.150 6.780 -5.859 1.00 0.00 H HETATM 214 H63 UNL 1 -2.986 5.590 -7.214 1.00 0.00 H HETATM 215 H64 UNL 1 -4.124 3.953 -5.783 1.00 0.00 H HETATM 216 H65 UNL 1 -3.349 5.802 -4.441 1.00 0.00 H HETATM 217 H66 UNL 1 -4.572 2.056 -2.749 1.00 0.00 H HETATM 218 H67 UNL 1 -4.951 3.680 -1.031 1.00 0.00 H HETATM 219 H68 UNL 1 -4.673 2.113 -0.275 1.00 0.00 H HETATM 220 H69 UNL 1 -7.841 2.395 1.582 1.00 0.00 H HETATM 221 H70 UNL 1 -6.478 1.284 1.183 1.00 0.00 H HETATM 222 H71 UNL 1 -8.070 1.333 0.195 1.00 0.00 H HETATM 223 H72 UNL 1 -4.303 -3.153 -0.702 1.00 0.00 H HETATM 224 H73 UNL 1 -2.615 -5.368 -0.634 1.00 0.00 H HETATM 225 H74 UNL 1 -5.291 -3.390 1.391 1.00 0.00 H HETATM 226 H75 UNL 1 -5.112 -1.739 2.069 1.00 0.00 H HETATM 227 H76 UNL 1 -4.882 -4.442 3.359 1.00 0.00 H HETATM 228 H77 UNL 1 -4.955 -2.017 4.722 1.00 0.00 H HETATM 229 H78 UNL 1 -3.269 -2.696 4.943 1.00 0.00 H HETATM 230 H79 UNL 1 -2.645 -5.579 4.329 1.00 0.00 H HETATM 231 H80 UNL 1 -4.281 -6.842 6.580 1.00 0.00 H HETATM 232 H81 UNL 1 -2.611 -6.803 5.856 1.00 0.00 H HETATM 233 H82 UNL 1 -2.828 -6.334 7.607 1.00 0.00 H HETATM 234 H83 UNL 1 -1.460 -3.663 2.778 1.00 0.00 H HETATM 235 H84 UNL 1 -1.780 -1.266 4.642 1.00 0.00 H HETATM 236 H85 UNL 1 -0.332 -1.809 2.344 1.00 0.00 H HETATM 237 H86 UNL 1 0.921 -2.259 3.999 1.00 0.00 H HETATM 238 H87 UNL 1 -0.788 -0.959 6.163 1.00 0.00 H HETATM 239 H88 UNL 1 0.920 -1.124 6.426 1.00 0.00 H HETATM 240 H89 UNL 1 -0.725 0.452 4.710 1.00 0.00 H HETATM 241 H90 UNL 1 4.229 -1.681 6.513 1.00 0.00 H HETATM 242 H91 UNL 1 0.960 -5.585 4.917 1.00 0.00 H HETATM 243 H92 UNL 1 1.922 -4.305 3.937 1.00 0.00 H HETATM 244 H93 UNL 1 3.866 -4.604 5.304 1.00 0.00 H HETATM 245 H94 UNL 1 4.322 -5.912 3.715 1.00 0.00 H HETATM 246 H95 UNL 1 2.306 -7.056 6.173 1.00 0.00 H HETATM 247 H96 UNL 1 4.451 -6.777 7.977 1.00 0.00 H HETATM 248 H97 UNL 1 6.918 -8.718 6.777 1.00 0.00 H HETATM 249 H98 UNL 1 6.919 -6.995 7.290 1.00 0.00 H HETATM 250 H99 UNL 1 5.853 -8.197 8.235 1.00 0.00 H HETATM 251 HA0 UNL 1 1.897 -6.187 8.305 1.00 0.00 H HETATM 252 HA1 UNL 1 4.109 -4.314 7.636 1.00 0.00 H HETATM 253 HA2 UNL 1 4.845 -5.116 9.667 1.00 0.00 H HETATM 254 HA3 UNL 1 2.148 -3.171 9.359 1.00 0.00 H HETATM 255 HA4 UNL 1 3.251 -5.452 10.849 1.00 0.00 H HETATM 256 HA5 UNL 1 2.209 -4.039 11.511 1.00 0.00 H HETATM 257 HA6 UNL 1 1.262 -6.144 10.625 1.00 0.00 H HETATM 258 HA7 UNL 1 5.445 -3.747 12.737 1.00 0.00 H HETATM 259 HA8 UNL 1 2.708 -0.923 9.178 1.00 0.00 H HETATM 260 HA9 UNL 1 2.112 -1.102 10.875 1.00 0.00 H HETATM 261 HB0 UNL 1 4.197 0.242 11.523 1.00 0.00 H HETATM 262 HB1 UNL 1 2.011 1.040 11.498 1.00 0.00 H HETATM 263 HB2 UNL 1 3.879 0.630 8.560 1.00 0.00 H HETATM 264 HB3 UNL 1 5.993 2.199 10.115 1.00 0.00 H HETATM 265 HB4 UNL 1 5.394 4.492 10.420 1.00 0.00 H HETATM 266 HB5 UNL 1 3.841 5.115 9.691 1.00 0.00 H HETATM 267 HB6 UNL 1 5.258 4.691 8.596 1.00 0.00 H HETATM 268 HB7 UNL 1 5.162 -1.229 8.636 1.00 0.00 H HETATM 269 HB8 UNL 1 7.442 -1.268 9.471 1.00 0.00 H HETATM 270 HB9 UNL 1 8.482 0.534 10.000 1.00 0.00 H HETATM 271 HC0 UNL 1 6.947 -0.840 7.141 1.00 0.00 H HETATM 272 HC1 UNL 1 9.149 0.348 7.022 1.00 0.00 H HETATM 273 HC2 UNL 1 5.963 1.539 7.130 1.00 0.00 H HETATM 274 HC3 UNL 1 7.592 2.124 7.762 1.00 0.00 H HETATM 275 HC4 UNL 1 7.177 2.094 5.465 1.00 0.00 H HETATM 276 HC5 UNL 1 -3.322 -0.708 -2.208 1.00 0.00 H HETATM 277 HC6 UNL 1 -1.303 -2.450 -1.551 1.00 0.00 H HETATM 278 HC7 UNL 1 -1.690 -2.331 -6.339 1.00 0.00 H HETATM 279 HC8 UNL 1 -0.468 -4.306 -7.217 1.00 0.00 H HETATM 280 HC9 UNL 1 0.720 -3.911 -5.703 1.00 0.00 H HETATM 281 HD0 UNL 1 1.532 -1.868 -5.852 1.00 0.00 H HETATM 282 HD1 UNL 1 1.266 -2.334 -0.938 1.00 0.00 H HETATM 283 HD2 UNL 1 3.377 -5.371 0.799 1.00 0.00 H HETATM 284 HD3 UNL 1 3.830 -5.160 -0.962 1.00 0.00 H HETATM 285 HD4 UNL 1 4.312 -2.871 1.098 1.00 0.00 H HETATM 286 HD5 UNL 1 4.785 -3.065 -0.610 1.00 0.00 H HETATM 287 HD6 UNL 1 5.958 -4.735 1.717 1.00 0.00 H HETATM 288 HD7 UNL 1 6.359 -4.747 -0.074 1.00 0.00 H HETATM 289 HD8 UNL 1 6.252 -2.179 1.625 1.00 0.00 H HETATM 290 HD9 UNL 1 7.725 -3.110 1.478 1.00 0.00 H HETATM 291 HE0 UNL 1 6.072 -1.894 -0.836 1.00 0.00 H HETATM 292 HE1 UNL 1 7.582 -2.793 -1.092 1.00 0.00 H HETATM 293 HE2 UNL 1 8.736 -1.158 0.438 1.00 0.00 H HETATM 294 HE3 UNL 1 7.237 -0.224 0.571 1.00 0.00 H HETATM 295 HE4 UNL 1 8.864 0.582 -1.260 1.00 0.00 H HETATM 296 HE5 UNL 1 8.276 -0.938 -2.145 1.00 0.00 H HETATM 297 HE6 UNL 1 6.069 -0.248 -2.248 1.00 0.00 H HETATM 298 HE7 UNL 1 6.307 1.136 -1.107 1.00 0.00 H HETATM 299 HE8 UNL 1 8.046 1.852 -2.954 1.00 0.00 H HETATM 300 HE9 UNL 1 7.379 0.534 -3.914 1.00 0.00 H HETATM 301 HF0 UNL 1 6.636 2.790 -4.555 1.00 0.00 H HETATM 302 HF1 UNL 1 5.892 3.064 -2.997 1.00 0.00 H HETATM 303 HF2 UNL 1 5.089 1.267 -5.324 1.00 0.00 H HETATM 304 HF3 UNL 1 4.205 1.076 -3.771 1.00 0.00 H HETATM 305 HF4 UNL 1 4.853 3.678 -5.157 1.00 0.00 H HETATM 306 HF5 UNL 1 3.988 3.480 -3.624 1.00 0.00 H HETATM 307 HF6 UNL 1 2.987 2.563 -6.429 1.00 0.00 H HETATM 308 HF7 UNL 1 2.372 3.958 -5.419 1.00 0.00 H HETATM 309 HF8 UNL 1 2.076 1.058 -4.761 1.00 0.00 H HETATM 310 HF9 UNL 1 1.559 2.493 -3.712 1.00 0.00 H HETATM 311 HG0 UNL 1 0.660 1.948 -6.533 1.00 0.00 H HETATM 312 HG1 UNL 1 0.136 3.270 -5.386 1.00 0.00 H HETATM 313 HG2 UNL 1 -0.733 1.567 -3.741 1.00 0.00 H HETATM 314 HG3 UNL 1 -0.394 0.273 -4.903 1.00 0.00 H HETATM 315 HG4 UNL 1 -2.142 2.641 -5.395 1.00 0.00 H HETATM 316 HG5 UNL 1 -2.651 0.912 -4.986 1.00 0.00 H HETATM 317 HG6 UNL 1 -1.027 1.628 -7.497 1.00 0.00 H HETATM 318 HG7 UNL 1 -1.767 0.025 -6.999 1.00 0.00 H HETATM 319 HG8 UNL 1 -3.042 1.230 -8.841 1.00 0.00 H HETATM 320 HG9 UNL 1 -3.405 2.524 -7.706 1.00 0.00 H HETATM 321 HH0 UNL 1 -4.742 0.950 -6.280 1.00 0.00 H HETATM 322 HH1 UNL 1 -5.169 0.954 -8.045 1.00 0.00 H HETATM 323 HH2 UNL 1 -3.778 -1.250 -6.501 1.00 0.00 H HETATM 324 HH3 UNL 1 -5.169 -1.305 -7.631 1.00 0.00 H HETATM 325 HH4 UNL 1 -3.502 -1.051 -8.292 1.00 0.00 H CONECT 1 2 152 153 154 CONECT 2 3 155 156 CONECT 3 4 157 158 CONECT 4 5 159 160 CONECT 5 6 161 162 CONECT 6 7 163 164 CONECT 7 8 165 166 CONECT 8 9 167 168 CONECT 9 10 169 170 CONECT 10 11 171 172 CONECT 11 12 173 174 CONECT 12 13 175 176 CONECT 13 14 177 178 CONECT 14 15 15 179 CONECT 15 16 180 CONECT 16 17 18 181 CONECT 17 182 CONECT 18 19 128 183 CONECT 19 20 184 185 CONECT 20 21 CONECT 21 22 126 186 CONECT 22 23 CONECT 23 24 26 187 CONECT 24 25 188 189 CONECT 25 190 CONECT 26 27 124 191 CONECT 27 28 CONECT 28 29 122 192 CONECT 29 30 CONECT 30 31 33 193 CONECT 31 32 194 195 CONECT 32 196 CONECT 33 34 60 197 CONECT 34 35 CONECT 35 36 55 198 CONECT 36 37 CONECT 37 38 40 199 CONECT 38 39 200 201 CONECT 39 202 CONECT 40 41 42 203 CONECT 41 204 CONECT 42 43 55 205 CONECT 43 44 CONECT 44 45 53 206 CONECT 45 46 CONECT 46 47 49 207 CONECT 47 48 208 209 CONECT 48 210 CONECT 49 50 51 211 CONECT 50 212 CONECT 51 52 53 213 CONECT 52 214 CONECT 53 54 215 CONECT 54 216 CONECT 55 56 217 CONECT 56 57 218 219 CONECT 57 58 59 59 CONECT 58 220 221 222 CONECT 60 61 122 223 CONECT 61 62 CONECT 62 63 66 121 CONECT 63 64 64 65 CONECT 65 224 CONECT 66 67 225 226 CONECT 67 68 69 227 CONECT 68 228 CONECT 69 70 74 229 CONECT 70 71 230 CONECT 71 72 73 73 CONECT 72 231 232 233 CONECT 74 75 121 234 CONECT 75 76 77 235 CONECT 76 236 CONECT 77 78 80 237 CONECT 78 79 238 239 CONECT 79 240 CONECT 80 81 CONECT 81 82 85 120 CONECT 82 83 83 84 CONECT 84 241 CONECT 85 86 242 243 CONECT 86 87 88 244 CONECT 87 245 CONECT 88 89 93 246 CONECT 89 90 247 CONECT 90 91 92 92 CONECT 91 248 249 250 CONECT 93 94 120 251 CONECT 94 95 96 252 CONECT 95 253 CONECT 96 97 99 254 CONECT 97 98 255 256 CONECT 98 257 CONECT 99 100 CONECT 100 101 104 119 CONECT 101 102 102 103 CONECT 103 258 CONECT 104 105 259 260 CONECT 105 106 107 261 CONECT 106 262 CONECT 107 108 112 263 CONECT 108 109 264 CONECT 109 110 111 111 CONECT 110 265 266 267 CONECT 112 113 119 268 CONECT 113 114 115 269 CONECT 114 270 CONECT 115 116 117 271 CONECT 116 272 CONECT 117 118 273 274 CONECT 118 275 CONECT 122 123 276 CONECT 123 277 CONECT 124 125 126 278 CONECT 125 279 CONECT 126 127 280 CONECT 127 281 CONECT 128 129 282 CONECT 129 130 130 131 CONECT 131 132 283 284 CONECT 132 133 285 286 CONECT 133 134 287 288 CONECT 134 135 289 290 CONECT 135 136 291 292 CONECT 136 137 293 294 CONECT 137 138 295 296 CONECT 138 139 297 298 CONECT 139 140 299 300 CONECT 140 141 301 302 CONECT 141 142 303 304 CONECT 142 143 305 306 CONECT 143 144 307 308 CONECT 144 145 309 310 CONECT 145 146 311 312 CONECT 146 147 313 314 CONECT 147 148 315 316 CONECT 148 149 317 318 CONECT 149 150 319 320 CONECT 150 151 321 322 CONECT 151 323 324 325 END SMILES for HMDB0012014 (Ganglioside GT1c (d18:1/22:0))[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)CCCCCCCCCCCCCCCCCCCCC)[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 for HMDB0012014 (Ganglioside GT1c (d18:1/22:0))InChI=1S/C100H174N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-70(121)104-58(59(116)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)52-138-92-82(130)80(128)85(68(50-110)141-92)144-94-83(131)90(86(69(51-111)142-94)145-91-57(41-53(3)112)84(76(124)65(47-107)139-91)143-93-81(129)79(127)75(123)64(46-106)140-93)151-100(97(136)137)44-62(119)73(103-56(6)115)89(150-100)78(126)67(49-109)147-99(96(134)135)43-61(118)72(102-55(5)114)88(149-99)77(125)66(48-108)146-98(95(132)133)42-60(117)71(101-54(4)113)87(148-98)74(122)63(120)45-105/h37,39,57-69,71-94,105-111,116-120,122-131H,7-36,38,40-52H2,1-6H3,(H,101,113)(H,102,114)(H,103,115)(H,104,121)(H,132,133)(H,134,135)(H,136,137)/t57-,58+,59-,60+,61+,62+,63-,64-,65-,66-,67-,68-,69-,71-,72-,73-,74-,75+,76+,77-,78-,79+,80-,81-,82-,83-,84-,85-,86+,87?,88?,89?,90-,91+,92-,93+,94+,98-,99-,100+/m1/s1 3D Structure for HMDB0012014 (Ganglioside GT1c (d18:1/22:0)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C100H174N4O47 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2184.4502 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2183.134838822 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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)-6-{[(2S,3R)-2-docosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-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 | (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)-6-{[(2S,3R)-2-docosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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)CCCCCCCCCCCCCCCCCCCCC)[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/C100H174N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-70(121)104-58(59(116)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)52-138-92-82(130)80(128)85(68(50-110)141-92)144-94-83(131)90(86(69(51-111)142-94)145-91-57(41-53(3)112)84(76(124)65(47-107)139-91)143-93-81(129)79(127)75(123)64(46-106)140-93)151-100(97(136)137)44-62(119)73(103-56(6)115)89(150-100)78(126)67(49-109)147-99(96(134)135)43-61(118)72(102-55(5)114)88(149-99)77(125)66(48-108)146-98(95(132)133)42-60(117)71(101-54(4)113)87(148-98)74(122)63(120)45-105/h37,39,57-69,71-94,105-111,116-120,122-131H,7-36,38,40-52H2,1-6H3,(H,101,113)(H,102,114)(H,103,115)(H,104,121)(H,132,133)(H,134,135)(H,136,137)/t57-,58+,59-,60+,61+,62+,63-,64-,65-,66-,67-,68-,69-,71-,72-,73-,74-,75+,76+,77-,78-,79+,80-,81-,82-,83-,84-,85-,86+,87?,88?,89?,90-,91+,92-,93+,94+,98-,99-,100+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IAUHNFPLJIJPAX-RMHGRDRFSA-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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB028683 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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Only showing the first 10 proteins. There are 41 proteins in total.
Enzymes
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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.