Showing metabocard for Ganglioside GT2 (d18:1/24:0) (HMDB0012047)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-03-24 16:21:26 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:09 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0012047 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GT2 (d18:1/24:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GT2 (d18:1/24:0) 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 GT2 (d18:1/24:0) is a GT2 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 HMDB0012047 (Ganglioside GT2 (d18:1/24:0))
Mrv1652307191923512D
171176 0 0 1 0 999 V2000
-26.5015 -9.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-25.7870 -9.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-19.3568 -9.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.6423 -9.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9278 -9.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2134 -9.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-15.7844 -9.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-14.3555 -9.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8188 -8.5896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.1616 -9.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3529 0.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9952 -7.6855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.1948 -7.1951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3302 -7.4136 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
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4 5 1 0 0 0 0
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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
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22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
27 26 1 6 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
30 29 1 6 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 6 0 0 0
33 34 1 0 0 0 0
32 35 1 0 0 0 0
35 36 1 1 0 0 0
37 36 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 1 0 0 0
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39 42 1 0 0 0 0
42 43 1 1 0 0 0
44 43 1 1 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 1 0 0 0
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46 49 1 0 0 0 0
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53 54 1 6 0 0 0
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55 57 2 0 0 0 0
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86 87 1 0 0 0 0
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91 92 1 0 0 0 0
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94 95 1 0 0 0 0
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96 98 1 0 0 0 0
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99100 1 0 0 0 0
100101 1 0 0 0 0
100102 2 0 0 0 0
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105107 1 0 0 0 0
107108 1 6 0 0 0
107109 1 0 0 0 0
109110 1 0 0 0 0
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111113 2 0 0 0 0
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114116 2 0 0 0 0
60117 1 1 0 0 0
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117119 2 0 0 0 0
58120 1 0 0 0 0
37120 1 0 0 0 0
120121 1 1 0 0 0
35122 1 0 0 0 0
122123 1 6 0 0 0
122124 1 0 0 0 0
30124 1 0 0 0 0
124125 1 1 0 0 0
27126 1 0 0 0 0
126127 1 1 0 0 0
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131132 1 0 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
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37147 1 6 0 0 0
39148 1 6 0 0 0
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46151 1 6 0 0 0
49152 1 6 0 0 0
51153 1 6 0 0 0
53154 1 1 0 0 0
58155 1 6 0 0 0
62156 1 1 0 0 0
64157 1 6 0 0 0
71158 1 1 0 0 0
73159 1 1 0 0 0
79160 1 6 0 0 0
81161 1 1 0 0 0
88162 1 6 0 0 0
90163 1 1 0 0 0
96164 1 1 0 0 0
98165 1 6 0 0 0
105166 1 6 0 0 0
107167 1 1 0 0 0
120168 1 1 0 0 0
122169 1 1 0 0 0
124170 1 6 0 0 0
126171 1 6 0 0 0
M END
3D MOL for HMDB0012047 (Ganglioside GT2 (d18:1/24:0))HMDB0012047
RDKit 3D
Ganglioside GT2 (d18:1/24:0)
310315 0 0 0 0 0 0 0 0999 V2000
-0.4715 -4.0177 -9.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6159 -2.9773 -9.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0022 -3.5288 -9.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3746 -4.5033 -8.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2936 -3.8646 -6.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6713 -4.8243 -5.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5557 -4.1504 -4.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9181 -5.0610 -3.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3171 -5.5047 -3.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8341 -6.4158 -2.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9199 -6.2003 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6689 -6.1111 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0343 -5.9707 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7185 -4.7165 1.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.6668 2.4980 9.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8759 2.4993 7.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.1158 3.3738 7.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9064 4.5382 8.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0378 4.3874 6.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8783 5.4575 7.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1678 6.9297 6.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5306 5.7588 5.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5584 5.8206 6.5186 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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142309 1 0
142310 1 0
M END
3D SDF for HMDB0012047 (Ganglioside GT2 (d18:1/24:0))
Mrv1652307191923512D
171176 0 0 1 0 999 V2000
-26.5015 -9.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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35122 1 0 0 0 0
122123 1 6 0 0 0
122124 1 0 0 0 0
30124 1 0 0 0 0
124125 1 1 0 0 0
27126 1 0 0 0 0
126127 1 1 0 0 0
126128 1 0 0 0 0
128129 2 0 0 0 0
129130 1 4 0 0 0
130131 1 0 0 0 0
131132 1 0 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
134135 1 0 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
138139 1 0 0 0 0
139140 1 0 0 0 0
140141 1 0 0 0 0
141142 1 0 0 0 0
27143 1 1 0 0 0
30144 1 1 0 0 0
32145 1 1 0 0 0
35146 1 6 0 0 0
37147 1 6 0 0 0
39148 1 6 0 0 0
42149 1 6 0 0 0
44150 1 6 0 0 0
46151 1 6 0 0 0
49152 1 6 0 0 0
51153 1 6 0 0 0
53154 1 1 0 0 0
58155 1 6 0 0 0
62156 1 1 0 0 0
64157 1 6 0 0 0
71158 1 1 0 0 0
73159 1 1 0 0 0
79160 1 6 0 0 0
81161 1 1 0 0 0
88162 1 6 0 0 0
90163 1 1 0 0 0
96164 1 1 0 0 0
98165 1 6 0 0 0
105166 1 6 0 0 0
107167 1 1 0 0 0
120168 1 1 0 0 0
122169 1 1 0 0 0
124170 1 6 0 0 0
126171 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0012047
> <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)CCCCCCCCCCCCCCCCCCCCCCC)[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@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C96H168N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(116)100-59(60(111)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-131-89-80(123)79(122)82(68(51-105)133-89)135-90-81(124)87(83(69(52-106)134-90)136-88-58(43-54(3)107)74(117)76(119)65(48-102)132-88)142-96(93(129)130)46-63(114)73(99-57(6)110)86(141-96)78(121)67(50-104)138-95(92(127)128)45-62(113)72(98-56(5)109)85(140-95)77(120)66(49-103)137-94(91(125)126)44-61(112)71(97-55(4)108)84(139-94)75(118)64(115)47-101/h39,41,58-69,71-90,101-106,111-115,117-124H,7-38,40,42-53H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,116)(H,125,126)(H,127,128)(H,129,130)/t58-,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+,94-,95-,96+/m1/s1
> <INCHI_KEY>
ROPTZEMBZSOFJO-XAJUQGRYSA-N
> <FORMULA>
C96H168N4O42
> <MOLECULAR_WEIGHT>
2050.3627
> <EXACT_MASS>
2049.11331552
> <JCHEM_ACCEPTOR_COUNT>
42
> <JCHEM_ATOM_COUNT>
310
> <JCHEM_AVERAGE_POLARIZABILITY>
224.72195767924669
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <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-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tetracosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.56
> <JCHEM_LOGP>
2.631438040666664
> <ALOGPS_LOGS>
-4.32
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.773637124283012
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2577427197345887
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476121977780165
> <JCHEM_POLAR_SURFACE_AREA>
740.5000000000005
> <JCHEM_REFRACTIVITY>
493.5674999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
70
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.70e-02 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-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tetracosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0012047 (Ganglioside GT2 (d18:1/24:0))HMDB0012047
RDKit 3D
Ganglioside GT2 (d18:1/24:0)
310315 0 0 0 0 0 0 0 0999 V2000
-0.4715 -4.0177 -9.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6159 -2.9773 -9.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0022 -3.5288 -9.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3746 -4.5033 -8.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2936 -3.8646 -6.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6713 -4.8243 -5.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5557 -4.1504 -4.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9181 -5.0610 -3.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3171 -5.5047 -3.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8341 -6.4158 -2.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9199 -6.2003 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6689 -6.1111 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0343 -5.9707 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7185 -4.7165 1.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4530 -3.8141 2.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3479 -3.8501 3.7860 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9994 -4.1934 5.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6690 -2.5432 3.9502 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3961 -2.3208 3.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6405 -3.5146 3.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6378 -3.2300 2.7312 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5430 -3.3876 3.8287 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7806 -2.8991 3.4302 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6736 -2.6278 4.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8809 -2.1541 4.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4627 -3.7731 2.4265 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7344 -3.0649 1.2887 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9783 -3.3340 0.7134 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6798 -3.7547 -0.6036 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8955 -3.7114 -1.3469 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7415 -4.6402 -2.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8675 -4.8249 -3.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1667 -2.2766 -1.7239 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1605 -1.9591 -3.0330 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3793 -1.4238 -3.4553 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0907 -2.4104 -4.1403 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8286 -2.0116 -5.2055 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3763 -3.2825 -5.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1332 -2.8602 -6.9655 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9856 -1.3364 -6.2799 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0088 -2.2415 -6.6505 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3999 -0.1272 -5.6558 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1657 0.2149 -6.2611 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3274 -0.1272 -4.1527 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2967 0.9167 -3.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0038 1.2134 -2.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1055 2.3664 -1.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4492 0.5731 -1.2105 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4170 -1.3904 -0.7576 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0946 -1.3684 -0.8133 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3592 -0.2234 -0.9696 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6551 0.8775 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5028 0.8902 0.8876 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9204 2.0836 -0.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7272 0.3705 -2.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9773 -0.1774 -3.4848 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8169 -0.7380 -4.4805 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0721 -1.2620 -3.0285 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5059 -2.1398 -3.9859 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6639 -3.5356 -3.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1335 -4.5055 -4.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3057 -3.9921 -2.8941 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2178 -0.7923 -1.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 0.3765 -2.0931 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9756 1.5071 -2.5553 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0145 0.2389 -2.6487 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8532 -0.7084 -1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5847 -2.0381 -2.0097 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2463 0.0558 -3.9394 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0639 0.9353 -4.6537 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1538 0.3538 -5.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4126 -0.6537 -6.2609 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9589 0.7675 -6.9952 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4288 1.0634 -4.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2613 2.0007 -4.8881 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4281 2.2341 -4.0817 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5856 3.3223 -5.1180 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1831 3.8276 -6.3775 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8645 5.0871 -6.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4731 5.6228 -7.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9447 5.7262 -5.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1146 3.1442 -5.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3345 4.3481 -5.6459 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1400 5.1171 -6.5854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7592 5.2528 -4.6738 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2871 6.0797 -5.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4718 6.5929 -6.6634 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0107 4.7481 -3.6773 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0146 5.5290 -2.5064 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3616 5.5418 -1.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3482 4.9302 -2.3719 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6023 6.3213 -0.7891 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8292 4.6888 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5417 5.6510 -0.5522 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0808 4.9350 0.4705 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5622 6.3079 -1.4730 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5977 6.9634 -0.7688 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9550 6.7501 -1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0854 7.4002 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2324 5.9496 -2.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7792 7.1231 -2.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9484 8.5914 -2.1085 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2918 8.8418 -1.9015 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5123 9.3866 -3.3403 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1510 9.1547 -3.5955 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7608 10.8485 -3.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0905 11.0647 -2.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5236 6.7535 -2.7079 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5097 2.2329 -4.5941 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0488 -0.4853 -0.8736 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7936 -2.0670 0.6332 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1504 -2.3061 0.5426 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4075 -4.8414 2.0276 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1615 -5.5908 3.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1627 -4.0994 1.6457 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5413 -3.2305 0.5882 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4942 -1.3948 4.1195 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0295 -0.1532 4.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8250 -0.0037 4.9677 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9400 1.0015 4.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3326 2.3303 4.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2322 2.7652 5.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2460 2.7877 7.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 1.4407 7.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2998 1.6268 9.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3785 0.3921 10.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3646 -0.6515 10.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0295 -1.4077 8.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1658 -2.1915 8.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7296 -3.2273 9.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8504 -3.9904 8.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0254 -3.1611 8.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6699 -2.4543 9.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8479 -1.6222 8.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4788 -0.9153 9.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5307 0.0199 10.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9976 1.1023 9.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0830 1.9636 9.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4052 3.0005 8.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3992 3.9375 7.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6217 4.9122 6.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5249 5.8994 6.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2718 -4.7523 -9.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7369 -4.4720 -8.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3993 -3.4736 -9.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4563 -2.3651 -8.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4887 -2.2861 -9.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6996 -2.6455 -9.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1792 -4.0127 -10.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3782 -4.9588 -8.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6586 -5.3628 -8.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0651 -3.0378 -6.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3321 -3.3813 -6.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1304 -5.7652 -5.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7653 -5.0423 -5.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2692 -3.2884 -4.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5481 -3.7438 -4.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1602 -5.8394 -3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8120 -4.4112 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9665 -4.5757 -3.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4153 -6.0492 -4.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3429 -7.4540 -2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9217 -6.6960 -2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5513 -5.2541 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5980 -6.9745 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0284 -7.0006 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0604 -5.2211 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0549 -6.0190 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6181 -6.8343 1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6059 -4.5112 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1264 -2.9331 2.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6642 -4.6589 3.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5552 -4.9596 4.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2041 -2.6054 5.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7685 -1.5383 3.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6703 -2.1194 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6944 -2.1460 2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5595 -1.8621 3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7531 -3.5081 5.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1648 -1.8126 5.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1341 -1.2459 4.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3417 -4.3460 2.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5014 -4.1008 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6557 -4.1640 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3358 -5.6089 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9481 -4.2624 -3.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9330 -5.7583 -3.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2707 -2.1218 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0063 -1.3029 -2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6934 -1.3780 -5.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0585 -3.8159 -5.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5348 -3.8872 -6.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0012047 (Ganglioside GT2 (d18:1/24:0))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 -49.469 -17.644 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -48.136 -16.874 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -46.802 -17.644 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -45.468 -16.874 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -44.135 -17.644 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -42.801 -16.874 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -41.467 -17.644 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -40.134 -16.874 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -38.800 -17.644 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -37.466 -16.874 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -36.133 -17.644 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -34.799 -16.874 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -33.465 -17.644 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -32.132 -16.874 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -30.798 -17.644 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -29.464 -16.874 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -28.130 -17.644 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -26.797 -16.874 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -25.463 -17.644 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -24.129 -16.874 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -22.796 -17.644 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -21.462 -16.874 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -20.128 -17.644 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -18.795 -16.874 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -18.795 -15.334 0.000 0.00 0.00 O+0 HETATM 26 N UNK 0 -17.461 -17.644 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 -16.127 -16.874 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -14.794 -17.644 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -13.460 -16.874 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -12.126 -17.644 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -10.793 -16.874 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -9.459 -17.644 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -8.125 -16.874 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -6.792 -17.644 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -9.459 -19.184 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -8.125 -19.954 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -8.125 -21.494 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -9.459 -22.264 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -9.459 -23.804 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -10.793 -24.574 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -12.126 -23.804 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -8.125 -24.574 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -8.125 -26.114 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -9.459 -26.884 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -10.793 -26.114 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -12.126 -26.884 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -13.460 -26.114 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -14.794 -26.884 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -12.126 -28.424 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -13.460 -29.194 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -10.793 -29.194 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -10.793 -30.734 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -9.459 -28.424 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.125 -29.194 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.125 -30.734 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -9.459 -31.504 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -6.792 -31.504 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -6.792 -23.804 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -5.458 -24.574 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -4.124 -23.804 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.114 -22.625 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.588 -21.178 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -5.577 -19.998 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -3.071 -20.910 0.000 0.00 0.00 C+0 HETATM 65 N UNK 0 -2.544 -19.463 0.000 0.00 0.00 N+0 HETATM 66 C UNK 0 -3.534 -18.283 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.051 -18.551 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -3.007 -16.836 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -2.081 -22.090 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 -2.608 -23.537 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -0.564 -21.822 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -0.038 -20.375 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 0.425 -23.002 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.101 -24.449 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -1.618 -24.717 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 1.942 -22.735 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 2.932 -23.914 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 3.459 -25.361 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 4.975 -25.629 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 5.502 -27.076 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 5.965 -24.449 0.000 0.00 0.00 C+0 HETATM 82 N UNK 0 7.482 -24.717 0.000 0.00 0.00 N+0 HETATM 83 C UNK 0 8.009 -26.164 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 7.019 -27.343 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 9.525 -26.431 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 5.439 -23.002 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 3.922 -22.735 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 6.428 -21.822 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 7.945 -22.090 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 5.902 -20.375 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 6.892 -19.196 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 8.408 -19.463 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 4.385 -20.108 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 3.858 -18.661 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 2.869 -17.481 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 3.395 -16.034 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 2.405 -14.854 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 4.912 -15.766 0.000 0.00 0.00 C+0 HETATM 99 N UNK 0 5.439 -14.319 0.000 0.00 0.00 N+0 HETATM 100 C UNK 0 4.449 -13.140 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 2.932 -13.407 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 4.975 -11.693 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 5.902 -16.946 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 5.375 -18.393 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 7.418 -16.679 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 8.408 -17.859 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 7.945 -15.232 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 6.955 -14.052 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 9.462 -14.964 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 9.988 -13.517 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 2.525 -19.431 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 2.525 -20.971 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 1.191 -18.661 0.000 0.00 0.00 O+0 HETATM 114 C UNK 0 1.598 -24.684 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 1.598 -26.224 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 0.192 -25.311 0.000 0.00 0.00 O+0 HETATM 117 C UNK 0 -3.598 -25.252 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 -2.081 -25.519 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 -4.588 -26.431 0.000 0.00 0.00 O+0 HETATM 120 C UNK 0 -6.792 -22.264 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 -5.458 -21.494 0.000 0.00 0.00 O+0 HETATM 122 C UNK 0 -10.793 -19.954 0.000 0.00 0.00 C+0 HETATM 123 O UNK 0 -10.793 -21.494 0.000 0.00 0.00 O+0 HETATM 124 C UNK 0 -12.126 -19.184 0.000 0.00 0.00 C+0 HETATM 125 O UNK 0 -13.460 -19.954 0.000 0.00 0.00 O+0 HETATM 126 C UNK 0 -16.127 -15.334 0.000 0.00 0.00 C+0 HETATM 127 O UNK 0 -14.794 -14.564 0.000 0.00 0.00 O+0 HETATM 128 C UNK 0 -17.461 -14.564 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 -17.461 -13.024 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 -16.127 -12.254 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 -16.127 -10.714 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 -14.794 -9.944 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 -14.794 -8.404 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 -13.460 -7.634 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 -13.460 -6.094 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 -12.126 -5.324 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 -12.126 -3.784 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 -10.793 -3.014 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 -10.793 -1.474 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 -9.459 -0.704 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 -9.459 0.836 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 -8.125 1.606 0.000 0.00 0.00 C+0 HETATM 143 H UNK 0 -16.127 -18.414 0.000 0.00 0.00 H+0 HETATM 144 H UNK 0 -12.653 -16.197 0.000 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.942 -17.912 0.000 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.778 -20.786 0.000 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.115 -20.315 0.000 0.00 0.00 H+0 HETATM 148 H UNK 0 -9.986 -25.252 0.000 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.136 -25.754 0.000 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.932 -25.437 0.000 0.00 0.00 H+0 HETATM 151 H UNK 0 -13.643 -27.152 0.000 0.00 0.00 H+0 HETATM 152 H UNK 0 -12.653 -29.872 0.000 0.00 0.00 H+0 HETATM 153 H UNK 0 -10.629 -27.501 0.000 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.497 -29.928 0.000 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.104 -23.880 0.000 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.889 -22.267 0.000 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.164 -20.338 0.000 0.00 0.00 H+0 HETATM 158 H UNK 0 1.000 -22.446 0.000 0.00 0.00 H+0 HETATM 159 H UNK 0 1.733 -21.899 0.000 0.00 0.00 H+0 HETATM 160 H UNK 0 6.366 -26.611 0.000 0.00 0.00 H+0 HETATM 161 H UNK 0 8.058 -23.839 0.000 0.00 0.00 H+0 HETATM 162 H UNK 0 8.428 -21.412 0.000 0.00 0.00 H+0 HETATM 163 H UNK 0 5.088 -21.495 0.000 0.00 0.00 H+0 HETATM 164 H UNK 0 3.724 -14.346 0.000 0.00 0.00 H+0 HETATM 165 H UNK 0 3.776 -16.828 0.000 0.00 0.00 H+0 HETATM 166 H UNK 0 8.964 -15.879 0.000 0.00 0.00 H+0 HETATM 167 H UNK 0 7.830 -13.431 0.000 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.344 -22.398 0.000 0.00 0.00 H+0 HETATM 169 H UNK 0 -11.783 -20.761 0.000 0.00 0.00 H+0 HETATM 170 H UNK 0 -13.901 -19.070 0.000 0.00 0.00 H+0 HETATM 171 H UNK 0 -15.550 -13.839 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 26 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 28 126 143 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 124 144 CONECT 31 30 32 CONECT 32 31 33 35 145 CONECT 33 32 34 CONECT 34 33 CONECT 35 32 36 122 146 CONECT 36 35 37 CONECT 37 36 38 120 147 CONECT 38 37 39 CONECT 39 38 40 42 148 CONECT 40 39 41 CONECT 41 40 CONECT 42 39 43 58 149 CONECT 43 42 44 CONECT 44 43 45 53 150 CONECT 45 44 46 CONECT 46 45 47 49 151 CONECT 47 46 48 CONECT 48 47 CONECT 49 46 50 51 152 CONECT 50 49 CONECT 51 49 52 53 153 CONECT 52 51 CONECT 53 51 44 54 154 CONECT 54 53 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 CONECT 58 42 59 120 155 CONECT 59 58 60 CONECT 60 59 61 70 117 CONECT 61 60 62 CONECT 62 61 63 64 156 CONECT 63 62 CONECT 64 62 65 69 157 CONECT 65 64 66 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 CONECT 69 64 70 71 CONECT 70 69 60 CONECT 71 69 72 73 158 CONECT 72 71 CONECT 73 71 74 76 159 CONECT 74 73 75 CONECT 75 74 CONECT 76 73 77 CONECT 77 76 78 87 114 CONECT 78 77 79 CONECT 79 78 80 81 160 CONECT 80 79 CONECT 81 79 82 86 161 CONECT 82 81 83 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 CONECT 86 81 87 88 CONECT 87 86 77 CONECT 88 86 89 90 162 CONECT 89 88 CONECT 90 88 91 93 163 CONECT 91 90 92 CONECT 92 91 CONECT 93 90 94 CONECT 94 93 95 104 111 CONECT 95 94 96 CONECT 96 95 97 98 164 CONECT 97 96 CONECT 98 96 99 103 165 CONECT 99 98 100 CONECT 100 99 101 102 CONECT 101 100 CONECT 102 100 CONECT 103 98 104 105 CONECT 104 103 94 CONECT 105 103 106 107 166 CONECT 106 105 CONECT 107 105 108 109 167 CONECT 108 107 CONECT 109 107 110 CONECT 110 109 CONECT 111 94 112 113 CONECT 112 111 CONECT 113 111 CONECT 114 77 115 116 CONECT 115 114 CONECT 116 114 CONECT 117 60 118 119 CONECT 118 117 CONECT 119 117 CONECT 120 58 37 121 168 CONECT 121 120 CONECT 122 35 123 124 169 CONECT 123 122 CONECT 124 122 30 125 170 CONECT 125 124 CONECT 126 27 127 128 171 CONECT 127 126 CONECT 128 126 129 CONECT 129 128 130 CONECT 130 129 131 CONECT 131 130 132 CONECT 132 131 133 CONECT 133 132 134 CONECT 134 133 135 CONECT 135 134 136 CONECT 136 135 137 CONECT 137 136 138 CONECT 138 137 139 CONECT 139 138 140 CONECT 140 139 141 CONECT 141 140 142 CONECT 142 141 CONECT 143 27 CONECT 144 30 CONECT 145 32 CONECT 146 35 CONECT 147 37 CONECT 148 39 CONECT 149 42 CONECT 150 44 CONECT 151 46 CONECT 152 49 CONECT 153 51 CONECT 154 53 CONECT 155 58 CONECT 156 62 CONECT 157 64 CONECT 158 71 CONECT 159 73 CONECT 160 79 CONECT 161 81 CONECT 162 88 CONECT 163 90 CONECT 164 96 CONECT 165 98 CONECT 166 105 CONECT 167 107 CONECT 168 120 CONECT 169 122 CONECT 170 124 CONECT 171 126 MASTER 0 0 0 0 0 0 0 0 171 0 352 0 END 3D PDB for HMDB0012047 (Ganglioside GT2 (d18:1/24:0))COMPND HMDB0012047 HETATM 1 C1 UNL 1 -0.472 -4.018 -9.102 1.00 0.00 C HETATM 2 C2 UNL 1 0.616 -2.977 -9.009 1.00 0.00 C HETATM 3 C3 UNL 1 2.002 -3.529 -9.101 1.00 0.00 C HETATM 4 C4 UNL 1 2.375 -4.503 -8.036 1.00 0.00 C HETATM 5 C5 UNL 1 2.294 -3.865 -6.683 1.00 0.00 C HETATM 6 C6 UNL 1 2.671 -4.824 -5.565 1.00 0.00 C HETATM 7 C7 UNL 1 2.556 -4.150 -4.242 1.00 0.00 C HETATM 8 C8 UNL 1 2.918 -5.061 -3.059 1.00 0.00 C HETATM 9 C9 UNL 1 4.317 -5.505 -3.131 1.00 0.00 C HETATM 10 C10 UNL 1 4.834 -6.416 -2.136 1.00 0.00 C HETATM 11 C11 UNL 1 4.920 -6.200 -0.705 1.00 0.00 C HETATM 12 C12 UNL 1 3.669 -6.111 0.083 1.00 0.00 C HETATM 13 C13 UNL 1 4.034 -5.971 1.593 1.00 0.00 C HETATM 14 C14 UNL 1 4.719 -4.716 1.886 1.00 0.00 C HETATM 15 C15 UNL 1 4.453 -3.814 2.785 1.00 0.00 C HETATM 16 C16 UNL 1 3.348 -3.850 3.786 1.00 0.00 C HETATM 17 O1 UNL 1 3.999 -4.193 5.032 1.00 0.00 O HETATM 18 C17 UNL 1 2.669 -2.543 3.950 1.00 0.00 C HETATM 19 C18 UNL 1 1.396 -2.321 3.183 1.00 0.00 C HETATM 20 O2 UNL 1 0.641 -3.515 3.170 1.00 0.00 O HETATM 21 C19 UNL 1 -0.638 -3.230 2.731 1.00 0.00 C HETATM 22 O3 UNL 1 -1.543 -3.388 3.829 1.00 0.00 O HETATM 23 C20 UNL 1 -2.781 -2.899 3.430 1.00 0.00 C HETATM 24 C21 UNL 1 -3.674 -2.628 4.639 1.00 0.00 C HETATM 25 O4 UNL 1 -4.881 -2.154 4.186 1.00 0.00 O HETATM 26 C22 UNL 1 -3.463 -3.773 2.426 1.00 0.00 C HETATM 27 O5 UNL 1 -3.734 -3.065 1.289 1.00 0.00 O HETATM 28 C23 UNL 1 -4.978 -3.334 0.713 1.00 0.00 C HETATM 29 O6 UNL 1 -4.680 -3.755 -0.604 1.00 0.00 O HETATM 30 C24 UNL 1 -5.895 -3.711 -1.347 1.00 0.00 C HETATM 31 C25 UNL 1 -5.741 -4.640 -2.518 1.00 0.00 C HETATM 32 O7 UNL 1 -6.867 -4.825 -3.286 1.00 0.00 O HETATM 33 C26 UNL 1 -6.167 -2.277 -1.724 1.00 0.00 C HETATM 34 O8 UNL 1 -6.160 -1.959 -3.033 1.00 0.00 O HETATM 35 C27 UNL 1 -7.379 -1.424 -3.455 1.00 0.00 C HETATM 36 O9 UNL 1 -8.091 -2.410 -4.140 1.00 0.00 O HETATM 37 C28 UNL 1 -8.829 -2.012 -5.206 1.00 0.00 C HETATM 38 C29 UNL 1 -9.376 -3.283 -5.872 1.00 0.00 C HETATM 39 O10 UNL 1 -10.133 -2.860 -6.966 1.00 0.00 O HETATM 40 C30 UNL 1 -7.986 -1.336 -6.280 1.00 0.00 C HETATM 41 O11 UNL 1 -7.009 -2.241 -6.651 1.00 0.00 O HETATM 42 C31 UNL 1 -7.400 -0.127 -5.656 1.00 0.00 C HETATM 43 O12 UNL 1 -6.166 0.215 -6.261 1.00 0.00 O HETATM 44 C32 UNL 1 -7.327 -0.127 -4.153 1.00 0.00 C HETATM 45 C33 UNL 1 -8.297 0.917 -3.572 1.00 0.00 C HETATM 46 C34 UNL 1 -8.004 1.213 -2.148 1.00 0.00 C HETATM 47 C35 UNL 1 -7.105 2.366 -1.768 1.00 0.00 C HETATM 48 O13 UNL 1 -8.449 0.573 -1.211 1.00 0.00 O HETATM 49 C36 UNL 1 -5.417 -1.390 -0.758 1.00 0.00 C HETATM 50 O14 UNL 1 -4.095 -1.368 -0.813 1.00 0.00 O HETATM 51 C37 UNL 1 -3.359 -0.223 -0.970 1.00 0.00 C HETATM 52 C38 UNL 1 -3.655 0.877 -0.020 1.00 0.00 C HETATM 53 O15 UNL 1 -4.503 0.890 0.888 1.00 0.00 O HETATM 54 O16 UNL 1 -2.920 2.084 -0.101 1.00 0.00 O HETATM 55 C39 UNL 1 -3.727 0.370 -2.332 1.00 0.00 C HETATM 56 C40 UNL 1 -2.977 -0.177 -3.485 1.00 0.00 C HETATM 57 O17 UNL 1 -3.817 -0.738 -4.481 1.00 0.00 O HETATM 58 C41 UNL 1 -2.072 -1.262 -3.029 1.00 0.00 C HETATM 59 N1 UNL 1 -1.506 -2.140 -3.986 1.00 0.00 N HETATM 60 C42 UNL 1 -1.664 -3.536 -3.876 1.00 0.00 C HETATM 61 C43 UNL 1 -1.133 -4.505 -4.837 1.00 0.00 C HETATM 62 O18 UNL 1 -2.306 -3.992 -2.894 1.00 0.00 O HETATM 63 C44 UNL 1 -1.218 -0.792 -1.893 1.00 0.00 C HETATM 64 C45 UNL 1 -0.332 0.377 -2.093 1.00 0.00 C HETATM 65 O19 UNL 1 -0.976 1.507 -2.555 1.00 0.00 O HETATM 66 C46 UNL 1 1.015 0.239 -2.649 1.00 0.00 C HETATM 67 C47 UNL 1 1.853 -0.708 -1.743 1.00 0.00 C HETATM 68 O20 UNL 1 1.585 -2.038 -2.010 1.00 0.00 O HETATM 69 O21 UNL 1 1.246 0.056 -3.939 1.00 0.00 O HETATM 70 C48 UNL 1 2.064 0.935 -4.654 1.00 0.00 C HETATM 71 C49 UNL 1 2.154 0.354 -5.987 1.00 0.00 C HETATM 72 O22 UNL 1 1.413 -0.654 -6.261 1.00 0.00 O HETATM 73 O23 UNL 1 2.959 0.768 -6.995 1.00 0.00 O HETATM 74 C50 UNL 1 3.429 1.063 -4.073 1.00 0.00 C HETATM 75 C51 UNL 1 4.261 2.001 -4.888 1.00 0.00 C HETATM 76 O24 UNL 1 5.428 2.234 -4.082 1.00 0.00 O HETATM 77 C52 UNL 1 3.586 3.322 -5.118 1.00 0.00 C HETATM 78 N2 UNL 1 4.183 3.828 -6.378 1.00 0.00 N HETATM 79 C53 UNL 1 4.864 5.087 -6.365 1.00 0.00 C HETATM 80 C54 UNL 1 5.473 5.623 -7.614 1.00 0.00 C HETATM 81 O25 UNL 1 4.945 5.726 -5.305 1.00 0.00 O HETATM 82 C55 UNL 1 2.115 3.144 -5.397 1.00 0.00 C HETATM 83 C56 UNL 1 1.334 4.348 -5.646 1.00 0.00 C HETATM 84 O26 UNL 1 2.140 5.117 -6.585 1.00 0.00 O HETATM 85 C57 UNL 1 0.759 5.253 -4.674 1.00 0.00 C HETATM 86 C58 UNL 1 -0.287 6.080 -5.619 1.00 0.00 C HETATM 87 O27 UNL 1 0.472 6.593 -6.663 1.00 0.00 O HETATM 88 O28 UNL 1 0.011 4.748 -3.677 1.00 0.00 O HETATM 89 C59 UNL 1 -0.015 5.529 -2.506 1.00 0.00 C HETATM 90 C60 UNL 1 1.362 5.542 -1.939 1.00 0.00 C HETATM 91 O29 UNL 1 2.348 4.930 -2.372 1.00 0.00 O HETATM 92 O30 UNL 1 1.602 6.321 -0.789 1.00 0.00 O HETATM 93 C61 UNL 1 -0.829 4.689 -1.507 1.00 0.00 C HETATM 94 C62 UNL 1 -1.542 5.651 -0.552 1.00 0.00 C HETATM 95 O31 UNL 1 -2.081 4.935 0.471 1.00 0.00 O HETATM 96 C63 UNL 1 -2.562 6.308 -1.473 1.00 0.00 C HETATM 97 N3 UNL 1 -3.598 6.963 -0.769 1.00 0.00 N HETATM 98 C64 UNL 1 -4.955 6.750 -1.119 1.00 0.00 C HETATM 99 C65 UNL 1 -6.085 7.400 -0.437 1.00 0.00 C HETATM 100 O32 UNL 1 -5.232 5.950 -2.082 1.00 0.00 O HETATM 101 C66 UNL 1 -1.779 7.123 -2.450 1.00 0.00 C HETATM 102 C67 UNL 1 -1.948 8.591 -2.109 1.00 0.00 C HETATM 103 O33 UNL 1 -3.292 8.842 -1.901 1.00 0.00 O HETATM 104 C68 UNL 1 -1.512 9.387 -3.340 1.00 0.00 C HETATM 105 O34 UNL 1 -0.151 9.155 -3.596 1.00 0.00 O HETATM 106 C69 UNL 1 -1.761 10.849 -3.063 1.00 0.00 C HETATM 107 O35 UNL 1 -3.091 11.065 -2.838 1.00 0.00 O HETATM 108 O36 UNL 1 -0.524 6.754 -2.708 1.00 0.00 O HETATM 109 O37 UNL 1 1.510 2.233 -4.594 1.00 0.00 O HETATM 110 O38 UNL 1 -2.049 -0.485 -0.874 1.00 0.00 O HETATM 111 C70 UNL 1 -5.794 -2.067 0.633 1.00 0.00 C HETATM 112 O39 UNL 1 -7.150 -2.306 0.543 1.00 0.00 O HETATM 113 C71 UNL 1 -2.407 -4.841 2.028 1.00 0.00 C HETATM 114 O40 UNL 1 -2.162 -5.591 3.178 1.00 0.00 O HETATM 115 C72 UNL 1 -1.163 -4.099 1.646 1.00 0.00 C HETATM 116 O41 UNL 1 -1.541 -3.230 0.588 1.00 0.00 O HETATM 117 N4 UNL 1 3.494 -1.395 4.120 1.00 0.00 N HETATM 118 C73 UNL 1 3.029 -0.153 4.650 1.00 0.00 C HETATM 119 O42 UNL 1 1.825 -0.004 4.968 1.00 0.00 O HETATM 120 C74 UNL 1 3.940 1.001 4.848 1.00 0.00 C HETATM 121 C75 UNL 1 3.333 2.330 4.814 1.00 0.00 C HETATM 122 C76 UNL 1 2.232 2.765 5.649 1.00 0.00 C HETATM 123 C77 UNL 1 2.246 2.788 7.108 1.00 0.00 C HETATM 124 C78 UNL 1 2.328 1.441 7.805 1.00 0.00 C HETATM 125 C79 UNL 1 2.300 1.627 9.294 1.00 0.00 C HETATM 126 C80 UNL 1 2.379 0.392 10.073 1.00 0.00 C HETATM 127 C81 UNL 1 1.365 -0.652 10.038 1.00 0.00 C HETATM 128 C82 UNL 1 1.029 -1.408 8.824 1.00 0.00 C HETATM 129 C83 UNL 1 2.166 -2.192 8.197 1.00 0.00 C HETATM 130 C84 UNL 1 2.730 -3.227 9.131 1.00 0.00 C HETATM 131 C85 UNL 1 3.850 -3.990 8.494 1.00 0.00 C HETATM 132 C86 UNL 1 5.025 -3.161 8.075 1.00 0.00 C HETATM 133 C87 UNL 1 5.670 -2.454 9.237 1.00 0.00 C HETATM 134 C88 UNL 1 6.848 -1.622 8.791 1.00 0.00 C HETATM 135 C89 UNL 1 7.479 -0.915 9.968 1.00 0.00 C HETATM 136 C90 UNL 1 6.531 0.020 10.675 1.00 0.00 C HETATM 137 C91 UNL 1 5.998 1.102 9.766 1.00 0.00 C HETATM 138 C92 UNL 1 7.083 1.964 9.192 1.00 0.00 C HETATM 139 C93 UNL 1 6.405 3.000 8.300 1.00 0.00 C HETATM 140 C94 UNL 1 7.399 3.938 7.665 1.00 0.00 C HETATM 141 C95 UNL 1 6.622 4.912 6.809 1.00 0.00 C HETATM 142 C96 UNL 1 7.525 5.899 6.126 1.00 0.00 C HETATM 143 H1 UNL 1 -0.272 -4.752 -9.899 1.00 0.00 H HETATM 144 H2 UNL 1 -0.737 -4.472 -8.130 1.00 0.00 H HETATM 145 H3 UNL 1 -1.399 -3.474 -9.447 1.00 0.00 H HETATM 146 H4 UNL 1 0.456 -2.365 -8.106 1.00 0.00 H HETATM 147 H5 UNL 1 0.489 -2.286 -9.890 1.00 0.00 H HETATM 148 H6 UNL 1 2.700 -2.646 -9.104 1.00 0.00 H HETATM 149 H7 UNL 1 2.179 -4.013 -10.091 1.00 0.00 H HETATM 150 H8 UNL 1 3.378 -4.959 -8.238 1.00 0.00 H HETATM 151 H9 UNL 1 1.659 -5.363 -8.104 1.00 0.00 H HETATM 152 H10 UNL 1 3.065 -3.038 -6.628 1.00 0.00 H HETATM 153 H11 UNL 1 1.332 -3.381 -6.560 1.00 0.00 H HETATM 154 H12 UNL 1 2.130 -5.765 -5.619 1.00 0.00 H HETATM 155 H13 UNL 1 3.765 -5.042 -5.758 1.00 0.00 H HETATM 156 H14 UNL 1 3.269 -3.288 -4.163 1.00 0.00 H HETATM 157 H15 UNL 1 1.548 -3.744 -4.093 1.00 0.00 H HETATM 158 H16 UNL 1 2.160 -5.839 -3.011 1.00 0.00 H HETATM 159 H17 UNL 1 2.812 -4.411 -2.144 1.00 0.00 H HETATM 160 H18 UNL 1 4.967 -4.576 -3.262 1.00 0.00 H HETATM 161 H19 UNL 1 4.415 -6.049 -4.146 1.00 0.00 H HETATM 162 H20 UNL 1 4.343 -7.454 -2.366 1.00 0.00 H HETATM 163 H21 UNL 1 5.922 -6.696 -2.486 1.00 0.00 H HETATM 164 H22 UNL 1 5.551 -5.254 -0.538 1.00 0.00 H HETATM 165 H23 UNL 1 5.598 -6.975 -0.192 1.00 0.00 H HETATM 166 H24 UNL 1 3.028 -7.001 0.001 1.00 0.00 H HETATM 167 H25 UNL 1 3.060 -5.221 -0.107 1.00 0.00 H HETATM 168 H26 UNL 1 3.055 -6.019 2.109 1.00 0.00 H HETATM 169 H27 UNL 1 4.618 -6.834 1.916 1.00 0.00 H HETATM 170 H28 UNL 1 5.606 -4.511 1.236 1.00 0.00 H HETATM 171 H29 UNL 1 5.126 -2.933 2.811 1.00 0.00 H HETATM 172 H30 UNL 1 2.664 -4.659 3.562 1.00 0.00 H HETATM 173 H31 UNL 1 4.555 -4.960 4.808 1.00 0.00 H HETATM 174 H32 UNL 1 2.204 -2.605 5.074 1.00 0.00 H HETATM 175 H33 UNL 1 0.769 -1.538 3.646 1.00 0.00 H HETATM 176 H34 UNL 1 1.670 -2.119 2.126 1.00 0.00 H HETATM 177 H35 UNL 1 -0.694 -2.146 2.513 1.00 0.00 H HETATM 178 H36 UNL 1 -2.560 -1.862 3.024 1.00 0.00 H HETATM 179 H37 UNL 1 -3.753 -3.508 5.295 1.00 0.00 H HETATM 180 H38 UNL 1 -3.165 -1.813 5.216 1.00 0.00 H HETATM 181 H39 UNL 1 -5.134 -1.246 4.560 1.00 0.00 H HETATM 182 H40 UNL 1 -4.342 -4.346 2.799 1.00 0.00 H HETATM 183 H41 UNL 1 -5.501 -4.101 1.303 1.00 0.00 H HETATM 184 H42 UNL 1 -6.656 -4.164 -0.684 1.00 0.00 H HETATM 185 H43 UNL 1 -5.336 -5.609 -2.149 1.00 0.00 H HETATM 186 H44 UNL 1 -4.948 -4.262 -3.224 1.00 0.00 H HETATM 187 H45 UNL 1 -6.933 -5.758 -3.541 1.00 0.00 H HETATM 188 H46 UNL 1 -7.271 -2.122 -1.332 1.00 0.00 H HETATM 189 H47 UNL 1 -8.006 -1.303 -2.510 1.00 0.00 H HETATM 190 H48 UNL 1 -9.693 -1.378 -5.008 1.00 0.00 H HETATM 191 H49 UNL 1 -10.058 -3.816 -5.191 1.00 0.00 H HETATM 192 H50 UNL 1 -8.535 -3.887 -6.231 1.00 0.00 H HETATM 193 H51 UNL 1 -10.353 -3.624 -7.583 1.00 0.00 H HETATM 194 H52 UNL 1 -8.671 -1.149 -7.131 1.00 0.00 H HETATM 195 H53 UNL 1 -7.005 -2.364 -7.616 1.00 0.00 H HETATM 196 H54 UNL 1 -8.072 0.741 -5.944 1.00 0.00 H HETATM 197 H55 UNL 1 -5.834 -0.630 -6.680 1.00 0.00 H HETATM 198 H56 UNL 1 -6.315 0.340 -3.942 1.00 0.00 H HETATM 199 H57 UNL 1 -8.173 1.887 -4.138 1.00 0.00 H HETATM 200 H58 UNL 1 -9.356 0.627 -3.743 1.00 0.00 H HETATM 201 H59 UNL 1 -7.739 3.259 -1.529 1.00 0.00 H HETATM 202 H60 UNL 1 -6.530 2.652 -2.692 1.00 0.00 H HETATM 203 H61 UNL 1 -6.416 2.072 -0.982 1.00 0.00 H HETATM 204 H62 UNL 1 -5.944 -0.422 -0.774 1.00 0.00 H HETATM 205 H63 UNL 1 -2.084 2.167 0.476 1.00 0.00 H HETATM 206 H64 UNL 1 -4.800 0.199 -2.426 1.00 0.00 H HETATM 207 H65 UNL 1 -3.636 1.497 -2.282 1.00 0.00 H HETATM 208 H66 UNL 1 -2.447 0.637 -4.064 1.00 0.00 H HETATM 209 H67 UNL 1 -3.323 -1.400 -5.022 1.00 0.00 H HETATM 210 H68 UNL 1 -2.810 -1.973 -2.464 1.00 0.00 H HETATM 211 H69 UNL 1 -0.963 -1.767 -4.783 1.00 0.00 H HETATM 212 H70 UNL 1 -1.909 -5.254 -5.158 1.00 0.00 H HETATM 213 H71 UNL 1 -0.298 -5.105 -4.426 1.00 0.00 H HETATM 214 H72 UNL 1 -0.791 -4.049 -5.784 1.00 0.00 H HETATM 215 H73 UNL 1 -0.612 -1.658 -1.576 1.00 0.00 H HETATM 216 H74 UNL 1 -0.107 0.693 -0.981 1.00 0.00 H HETATM 217 H75 UNL 1 -0.296 2.207 -2.644 1.00 0.00 H HETATM 218 H76 UNL 1 1.535 1.250 -2.390 1.00 0.00 H HETATM 219 H77 UNL 1 1.750 -0.429 -0.685 1.00 0.00 H HETATM 220 H78 UNL 1 2.946 -0.573 -1.967 1.00 0.00 H HETATM 221 H79 UNL 1 1.543 -2.483 -1.119 1.00 0.00 H HETATM 222 H80 UNL 1 2.610 0.806 -7.944 1.00 0.00 H HETATM 223 H81 UNL 1 3.972 0.088 -4.019 1.00 0.00 H HETATM 224 H82 UNL 1 3.414 1.543 -3.043 1.00 0.00 H HETATM 225 H83 UNL 1 4.706 1.556 -5.807 1.00 0.00 H HETATM 226 H84 UNL 1 5.670 3.193 -4.167 1.00 0.00 H HETATM 227 H85 UNL 1 3.834 3.999 -4.304 1.00 0.00 H HETATM 228 H86 UNL 1 4.095 3.258 -7.225 1.00 0.00 H HETATM 229 H87 UNL 1 5.891 4.820 -8.244 1.00 0.00 H HETATM 230 H88 UNL 1 4.672 6.135 -8.178 1.00 0.00 H HETATM 231 H89 UNL 1 6.294 6.338 -7.386 1.00 0.00 H HETATM 232 H90 UNL 1 2.136 2.621 -6.438 1.00 0.00 H HETATM 233 H91 UNL 1 0.442 3.992 -6.309 1.00 0.00 H HETATM 234 H92 UNL 1 2.110 4.583 -7.405 1.00 0.00 H HETATM 235 H93 UNL 1 1.420 6.113 -4.427 1.00 0.00 H HETATM 236 H94 UNL 1 -0.948 5.312 -6.002 1.00 0.00 H HETATM 237 H95 UNL 1 -0.673 6.895 -5.051 1.00 0.00 H HETATM 238 H96 UNL 1 0.287 6.150 -7.525 1.00 0.00 H HETATM 239 H97 UNL 1 2.055 7.216 -0.840 1.00 0.00 H HETATM 240 H98 UNL 1 -0.172 3.988 -1.008 1.00 0.00 H HETATM 241 H99 UNL 1 -1.626 4.213 -2.108 1.00 0.00 H HETATM 242 HA0 UNL 1 -0.822 6.381 -0.134 1.00 0.00 H HETATM 243 HA1 UNL 1 -1.677 5.162 1.331 1.00 0.00 H HETATM 244 HA2 UNL 1 -3.059 5.438 -2.023 1.00 0.00 H HETATM 245 HA3 UNL 1 -3.389 7.589 0.028 1.00 0.00 H HETATM 246 HA4 UNL 1 -7.052 6.918 -0.729 1.00 0.00 H HETATM 247 HA5 UNL 1 -6.141 8.500 -0.596 1.00 0.00 H HETATM 248 HA6 UNL 1 -5.985 7.175 0.661 1.00 0.00 H HETATM 249 HA7 UNL 1 -2.361 7.017 -3.429 1.00 0.00 H HETATM 250 HA8 UNL 1 -1.410 8.883 -1.197 1.00 0.00 H HETATM 251 HA9 UNL 1 -3.469 9.535 -1.196 1.00 0.00 H HETATM 252 HB0 UNL 1 -2.171 9.070 -4.170 1.00 0.00 H HETATM 253 HB1 UNL 1 -0.007 9.137 -4.566 1.00 0.00 H HETATM 254 HB2 UNL 1 -1.322 11.500 -3.854 1.00 0.00 H HETATM 255 HB3 UNL 1 -1.198 11.089 -2.117 1.00 0.00 H HETATM 256 HB4 UNL 1 -3.304 11.945 -2.449 1.00 0.00 H HETATM 257 HB5 UNL 1 -5.631 -1.391 1.454 1.00 0.00 H HETATM 258 HB6 UNL 1 -7.665 -2.015 1.312 1.00 0.00 H HETATM 259 HB7 UNL 1 -2.770 -5.469 1.214 1.00 0.00 H HETATM 260 HB8 UNL 1 -1.543 -6.336 2.984 1.00 0.00 H HETATM 261 HB9 UNL 1 -0.412 -4.834 1.273 1.00 0.00 H HETATM 262 HC0 UNL 1 -1.543 -2.290 0.924 1.00 0.00 H HETATM 263 HC1 UNL 1 4.498 -1.418 3.857 1.00 0.00 H HETATM 264 HC2 UNL 1 4.618 0.771 5.702 1.00 0.00 H HETATM 265 HC3 UNL 1 4.693 0.993 3.967 1.00 0.00 H HETATM 266 HC4 UNL 1 4.176 3.095 4.940 1.00 0.00 H HETATM 267 HC5 UNL 1 3.018 2.506 3.729 1.00 0.00 H HETATM 268 HC6 UNL 1 1.243 2.219 5.359 1.00 0.00 H HETATM 269 HC7 UNL 1 1.974 3.845 5.297 1.00 0.00 H HETATM 270 HC8 UNL 1 3.086 3.454 7.443 1.00 0.00 H HETATM 271 HC9 UNL 1 1.310 3.283 7.492 1.00 0.00 H HETATM 272 HD0 UNL 1 1.407 0.916 7.514 1.00 0.00 H HETATM 273 HD1 UNL 1 3.265 0.966 7.548 1.00 0.00 H HETATM 274 HD2 UNL 1 3.160 2.330 9.527 1.00 0.00 H HETATM 275 HD3 UNL 1 1.345 2.192 9.556 1.00 0.00 H HETATM 276 HD4 UNL 1 2.524 0.668 11.172 1.00 0.00 H HETATM 277 HD5 UNL 1 3.388 -0.135 9.873 1.00 0.00 H HETATM 278 HD6 UNL 1 0.390 -0.205 10.415 1.00 0.00 H HETATM 279 HD7 UNL 1 1.637 -1.411 10.839 1.00 0.00 H HETATM 280 HD8 UNL 1 0.434 -0.954 8.050 1.00 0.00 H HETATM 281 HD9 UNL 1 0.331 -2.259 9.210 1.00 0.00 H HETATM 282 HE0 UNL 1 1.670 -2.782 7.371 1.00 0.00 H HETATM 283 HE1 UNL 1 2.977 -1.588 7.806 1.00 0.00 H HETATM 284 HE2 UNL 1 1.967 -3.959 9.469 1.00 0.00 H HETATM 285 HE3 UNL 1 3.107 -2.732 10.042 1.00 0.00 H HETATM 286 HE4 UNL 1 3.434 -4.553 7.646 1.00 0.00 H HETATM 287 HE5 UNL 1 4.254 -4.767 9.189 1.00 0.00 H HETATM 288 HE6 UNL 1 4.832 -2.419 7.298 1.00 0.00 H HETATM 289 HE7 UNL 1 5.792 -3.867 7.668 1.00 0.00 H HETATM 290 HE8 UNL 1 6.112 -3.221 9.954 1.00 0.00 H HETATM 291 HE9 UNL 1 4.945 -1.907 9.838 1.00 0.00 H HETATM 292 HF0 UNL 1 7.636 -2.342 8.425 1.00 0.00 H HETATM 293 HF1 UNL 1 6.649 -0.957 7.953 1.00 0.00 H HETATM 294 HF2 UNL 1 7.828 -1.652 10.702 1.00 0.00 H HETATM 295 HF3 UNL 1 8.300 -0.297 9.580 1.00 0.00 H HETATM 296 HF4 UNL 1 7.089 0.510 11.488 1.00 0.00 H HETATM 297 HF5 UNL 1 5.709 -0.554 11.115 1.00 0.00 H HETATM 298 HF6 UNL 1 5.329 1.744 10.357 1.00 0.00 H HETATM 299 HF7 UNL 1 5.457 0.638 8.919 1.00 0.00 H HETATM 300 HF8 UNL 1 7.717 1.330 8.552 1.00 0.00 H HETATM 301 HF9 UNL 1 7.667 2.498 9.971 1.00 0.00 H HETATM 302 HG0 UNL 1 5.876 2.499 7.458 1.00 0.00 H HETATM 303 HG1 UNL 1 5.648 3.589 8.831 1.00 0.00 H HETATM 304 HG2 UNL 1 8.116 3.374 7.042 1.00 0.00 H HETATM 305 HG3 UNL 1 7.906 4.538 8.457 1.00 0.00 H HETATM 306 HG4 UNL 1 6.038 4.387 6.037 1.00 0.00 H HETATM 307 HG5 UNL 1 5.878 5.458 7.450 1.00 0.00 H HETATM 308 HG6 UNL 1 7.168 6.930 6.304 1.00 0.00 H HETATM 309 HG7 UNL 1 7.531 5.759 5.012 1.00 0.00 H HETATM 310 HG8 UNL 1 8.558 5.821 6.519 1.00 0.00 H CONECT 1 2 143 144 145 CONECT 2 3 146 147 CONECT 3 4 148 149 CONECT 4 5 150 151 CONECT 5 6 152 153 CONECT 6 7 154 155 CONECT 7 8 156 157 CONECT 8 9 158 159 CONECT 9 10 160 161 CONECT 10 11 162 163 CONECT 11 12 164 165 CONECT 12 13 166 167 CONECT 13 14 168 169 CONECT 14 15 15 170 CONECT 15 16 171 CONECT 16 17 18 172 CONECT 17 173 CONECT 18 19 117 174 CONECT 19 20 175 176 CONECT 20 21 CONECT 21 22 115 177 CONECT 22 23 CONECT 23 24 26 178 CONECT 24 25 179 180 CONECT 25 181 CONECT 26 27 113 182 CONECT 27 28 CONECT 28 29 111 183 CONECT 29 30 CONECT 30 31 33 184 CONECT 31 32 185 186 CONECT 32 187 CONECT 33 34 49 188 CONECT 34 35 CONECT 35 36 44 189 CONECT 36 37 CONECT 37 38 40 190 CONECT 38 39 191 192 CONECT 39 193 CONECT 40 41 42 194 CONECT 41 195 CONECT 42 43 44 196 CONECT 43 197 CONECT 44 45 198 CONECT 45 46 199 200 CONECT 46 47 48 48 CONECT 47 201 202 203 CONECT 49 50 111 204 CONECT 50 51 CONECT 51 52 55 110 CONECT 52 53 53 54 CONECT 54 205 CONECT 55 56 206 207 CONECT 56 57 58 208 CONECT 57 209 CONECT 58 59 63 210 CONECT 59 60 211 CONECT 60 61 62 62 CONECT 61 212 213 214 CONECT 63 64 110 215 CONECT 64 65 66 216 CONECT 65 217 CONECT 66 67 69 218 CONECT 67 68 219 220 CONECT 68 221 CONECT 69 70 CONECT 70 71 74 109 CONECT 71 72 72 73 CONECT 73 222 CONECT 74 75 223 224 CONECT 75 76 77 225 CONECT 76 226 CONECT 77 78 82 227 CONECT 78 79 228 CONECT 79 80 81 81 CONECT 80 229 230 231 CONECT 82 83 109 232 CONECT 83 84 85 233 CONECT 84 234 CONECT 85 86 88 235 CONECT 86 87 236 237 CONECT 87 238 CONECT 88 89 CONECT 89 90 93 108 CONECT 90 91 91 92 CONECT 92 239 CONECT 93 94 240 241 CONECT 94 95 96 242 CONECT 95 243 CONECT 96 97 101 244 CONECT 97 98 245 CONECT 98 99 100 100 CONECT 99 246 247 248 CONECT 101 102 108 249 CONECT 102 103 104 250 CONECT 103 251 CONECT 104 105 106 252 CONECT 105 253 CONECT 106 107 254 255 CONECT 107 256 CONECT 111 112 257 CONECT 112 258 CONECT 113 114 115 259 CONECT 114 260 CONECT 115 116 261 CONECT 116 262 CONECT 117 118 263 CONECT 118 119 119 120 CONECT 120 121 264 265 CONECT 121 122 266 267 CONECT 122 123 268 269 CONECT 123 124 270 271 CONECT 124 125 272 273 CONECT 125 126 274 275 CONECT 126 127 276 277 CONECT 127 128 278 279 CONECT 128 129 280 281 CONECT 129 130 282 283 CONECT 130 131 284 285 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 142 308 309 310 END SMILES for HMDB0012047 (Ganglioside GT2 (d18:1/24:0))[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)CCCCCCCCCCCCCCCCCCCCCCC)[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@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O INCHI for HMDB0012047 (Ganglioside GT2 (d18:1/24:0))InChI=1S/C96H168N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(116)100-59(60(111)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-131-89-80(123)79(122)82(68(51-105)133-89)135-90-81(124)87(83(69(52-106)134-90)136-88-58(43-54(3)107)74(117)76(119)65(48-102)132-88)142-96(93(129)130)46-63(114)73(99-57(6)110)86(141-96)78(121)67(50-104)138-95(92(127)128)45-62(113)72(98-56(5)109)85(140-95)77(120)66(49-103)137-94(91(125)126)44-61(112)71(97-55(4)108)84(139-94)75(118)64(115)47-101/h39,41,58-69,71-90,101-106,111-115,117-124H,7-38,40,42-53H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,116)(H,125,126)(H,127,128)(H,129,130)/t58-,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+,94-,95-,96+/m1/s1 3D Structure for HMDB0012047 (Ganglioside GT2 (d18:1/24:0)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C96H168N4O42 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2050.3627 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2049.11331552 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tetracosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(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-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-tetracosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(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)CCCCCCCCCCCCCCCCCCCCCCC)[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@@]1([H])CC(C)=O)C(O)=O)C(O)=O)C(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C96H168N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(116)100-59(60(111)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-131-89-80(123)79(122)82(68(51-105)133-89)135-90-81(124)87(83(69(52-106)134-90)136-88-58(43-54(3)107)74(117)76(119)65(48-102)132-88)142-96(93(129)130)46-63(114)73(99-57(6)110)86(141-96)78(121)67(50-104)138-95(92(127)128)45-62(113)72(98-56(5)109)85(140-95)77(120)66(49-103)137-94(91(125)126)44-61(112)71(97-55(4)108)84(139-94)75(118)64(115)47-101/h39,41,58-69,71-90,101-106,111-115,117-124H,7-38,40,42-53H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,116)(H,125,126)(H,127,128)(H,129,130)/t58-,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+,94-,95-,96+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ROPTZEMBZSOFJO-XAJUQGRYSA-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 |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| 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 | FDB028716 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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.