Showing metabocard for Ganglioside GD2 (d18:1/26:1(15Z)) (HMDB0004930)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2006-05-04 10:11:32 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:02:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0004930 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GD2 (d18:1/26:1(15Z)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GD2 (d18:1/26:1(15Z)) is 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 GD2 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. The GD2 ganglioside is a cell surface component that appears on the surface of metastatic melanoma cells and is a marker for the progression of the disease.(PubMed ID 9216084)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 HMDB0004930 (Ganglioside GD2 (d18:1/26:1(15Z)))
Mrv1652307191923432D
149153 0 0 1 0 999 V2000
-3.0643 4.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0004930 (Ganglioside GD2 (d18:1/26:1(15Z)))HMDB0004930
RDKit 3D
Ganglioside GD2 (d18:1/26:1(15Z))
276280 0 0 0 0 0 0 0 0999 V2000
-5.3354 0.2409 -7.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2343 0.6090 4.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5916 1.2099 5.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1607 0.7126 5.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1212 2.1809 7.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9616 3.4053 7.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5880 3.5266 6.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5049 4.7144 6.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3019 5.0226 5.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5606 5.3364 3.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7167 6.6055 4.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0258 7.2317 5.1444 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7121 6.9271 3.2360 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9107 8.0750 3.3691 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0219 8.5176 2.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2873 8.5882 1.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1873 7.3928 0.3678 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1605 7.0090 -0.4261 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9400 5.9266 -1.2841 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3899 6.3198 -2.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7177 6.6552 -2.7127 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0004930 (Ganglioside GD2 (d18:1/26:1(15Z)))
Mrv1652307191923432D
149153 0 0 1 0 999 V2000
-3.0643 4.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7787 4.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2226 -4.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9370 -3.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6515 -4.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3660 -3.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0804 -4.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7949 -3.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5094 -4.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2238 -3.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.6528 -3.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3673 -4.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.7962 -4.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5107 -5.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5107 -6.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2251 -6.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2251 -7.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9396 -7.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2077 -2.0293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-15.2127 -4.1949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3993 -5.5802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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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
14 13 1 4 0 0 0
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18 19 1 0 0 0 0
19 20 1 0 0 0 0
21 20 1 6 0 0 0
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22 23 1 0 0 0 0
23 24 1 6 0 0 0
24 25 1 0 0 0 0
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26 27 1 1 0 0 0
28 27 1 1 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 1 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
40 42 1 0 0 0 0
42 43 1 6 0 0 0
42 44 1 0 0 0 0
35 44 1 0 0 0 0
44 45 1 1 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
33 49 1 0 0 0 0
49 50 1 1 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
53 55 1 0 0 0 0
55 56 1 6 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 2 0 0 0 0
55 60 1 0 0 0 0
60 61 1 0 0 0 0
51 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 1 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
64 67 1 6 0 0 0
68 67 1 6 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 6 0 0 0
70 72 1 0 0 0 0
72 73 1 1 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 2 0 0 0 0
72 77 1 0 0 0 0
77 78 1 0 0 0 0
68 78 1 0 0 0 0
77 79 1 0 0 0 0
79 80 1 1 0 0 0
79 81 1 0 0 0 0
81 82 1 6 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
68 85 1 1 0 0 0
85 86 1 0 0 0 0
85 87 2 0 0 0 0
51 88 1 6 0 0 0
88 89 1 0 0 0 0
88 90 2 0 0 0 0
49 91 1 0 0 0 0
28 91 1 0 0 0 0
91 92 1 6 0 0 0
26 93 1 0 0 0 0
93 94 1 6 0 0 0
93 95 1 0 0 0 0
21 95 1 0 0 0 0
95 96 1 1 0 0 0
18 97 1 1 0 0 0
97 98 1 0 0 0 0
98 99 2 0 0 0 0
98100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
115114 1 4 0 0 0
115116 2 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
16125 1 6 0 0 0
18126 1 6 0 0 0
21127 1 1 0 0 0
23128 1 1 0 0 0
26129 1 6 0 0 0
28130 1 6 0 0 0
30131 1 6 0 0 0
33132 1 6 0 0 0
35133 1 1 0 0 0
37134 1 1 0 0 0
40135 1 1 0 0 0
42136 1 1 0 0 0
44137 1 6 0 0 0
49138 1 6 0 0 0
53139 1 6 0 0 0
55140 1 1 0 0 0
62141 1 6 0 0 0
64142 1 1 0 0 0
70143 1 1 0 0 0
72144 1 6 0 0 0
79145 1 6 0 0 0
81146 1 1 0 0 0
91147 1 1 0 0 0
93148 1 1 0 0 0
95149 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0004930
> <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@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC)[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])NC(C)=O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C86H152N4O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(103)90-55(56(99)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-115-81-73(109)72(108)75(62(49-94)117-81)119-82-74(110)79(76(63(50-95)118-82)120-80-67(89-54(5)98)71(107)69(105)60(47-92)116-80)124-86(84(113)114)45-58(101)66(88-53(4)97)78(123-86)70(106)61(48-93)121-85(83(111)112)44-57(100)65(87-52(3)96)77(122-85)68(104)59(102)46-91/h20-21,40,42,55-63,65-82,91-95,99-102,104-110H,6-19,22-39,41,43-51H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,103)(H,111,112)(H,113,114)/t55-,56+,57-,58-,59+,60+,61+,62+,63+,65+,66+,67+,68+,69-,70+,71+,72+,73+,74+,75+,76-,77?,78?,79+,80-,81+,82-,85+,86-/m0/s1
> <INCHI_KEY>
RHSKDGDJJLENTE-SCBVKSGCSA-N
> <FORMULA>
C86H152N4O34
> <MOLECULAR_WEIGHT>
1786.1335
> <EXACT_MASS>
1785.028798032
> <JCHEM_ACCEPTOR_COUNT>
34
> <JCHEM_ATOM_COUNT>
276
> <JCHEM_AVERAGE_POLARIZABILITY>
196.8821850139119
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-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-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-(hexacos-17-enamido)-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
2.81
> <JCHEM_LOGP>
4.544110112999997
> <ALOGPS_LOGS>
-4.46
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.118054003223601
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4492356253686416
> <JCHEM_PKA_STRONGEST_BASIC>
-3.685478687168658
> <JCHEM_POLAR_SURFACE_AREA>
606.9800000000002
> <JCHEM_REFRACTIVITY>
441.7861
> <JCHEM_ROTATABLE_BOND_COUNT>
63
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.15e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-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-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-(hexacos-17-enamido)-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0004930 (Ganglioside GD2 (d18:1/26:1(15Z)))HMDB0004930
RDKit 3D
Ganglioside GD2 (d18:1/26:1(15Z))
276280 0 0 0 0 0 0 0 0999 V2000
-5.3354 0.2409 -7.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2687 0.6689 -6.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9624 -0.5371 -6.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9054 -0.1591 -5.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1324 0.5260 -3.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0865 0.8800 -2.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1984 1.5495 -1.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5593 2.0912 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1431 1.2537 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4094 0.9392 1.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0076 0.1130 2.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6945 0.8062 4.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2343 0.6090 4.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5916 1.2099 5.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1607 0.7126 5.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2409 1.2068 6.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9547 0.4379 6.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7824 0.7230 7.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1026 2.0665 7.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1212 2.1809 7.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9616 3.4053 7.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5880 3.5266 6.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5049 4.7144 6.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
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20162 1 0
20163 1 0
21164 1 0
21165 1 0
22166 1 0
22167 1 0
23168 1 0
23169 1 0
24170 1 0
24171 1 0
25172 1 0
25173 1 0
28174 1 0
29175 1 1
30176 1 0
30177 1 0
32178 1 1
34179 1 1
35180 1 0
35181 1 0
36182 1 0
37183 1 6
39184 1 6
41185 1 6
42186 1 0
42187 1 0
43188 1 0
44189 1 6
46190 1 6
48191 1 6
49192 1 0
49193 1 0
50194 1 0
51195 1 6
52196 1 0
53197 1 6
54198 1 0
55199 1 1
56200 1 0
58201 1 0
58202 1 0
58203 1 0
60204 1 6
65205 1 0
66206 1 0
66207 1 0
67208 1 1
68209 1 0
69210 1 1
70211 1 0
72212 1 0
72213 1 0
72214 1 0
74215 1 0
75216 1 1
76217 1 0
77218 1 6
78219 1 0
78220 1 0
79221 1 0
84222 1 0
85223 1 0
85224 1 0
86225 1 1
87226 1 0
88227 1 6
89228 1 0
91229 1 0
91230 1 0
91231 1 0
93232 1 0
94233 1 1
95234 1 0
96235 1 6
97236 1 0
98237 1 0
98238 1 0
99239 1 0
102240 1 6
103241 1 0
104242 1 1
105243 1 0
106244 1 6
107245 1 0
108246 1 1
109247 1 0
110248 1 0
111249 1 0
112250 1 0
112251 1 0
113252 1 0
113253 1 0
114254 1 0
114255 1 0
115256 1 0
115257 1 0
116258 1 0
116259 1 0
117260 1 0
117261 1 0
118262 1 0
118263 1 0
119264 1 0
119265 1 0
120266 1 0
120267 1 0
121268 1 0
121269 1 0
122270 1 0
122271 1 0
123272 1 0
123273 1 0
124274 1 0
124275 1 0
124276 1 0
M END
PDB for HMDB0004930 (Ganglioside GD2 (d18:1/26:1(15Z)))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 -5.720 9.302 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.054 8.532 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.054 6.992 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.387 6.222 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -8.387 4.682 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -9.721 3.912 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -9.721 2.372 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -11.055 1.602 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -11.055 0.062 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -12.388 -0.708 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -12.388 -2.248 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -13.722 -3.018 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -13.722 -4.558 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -12.388 -5.328 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -11.055 -4.558 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -9.721 -5.328 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -8.387 -4.558 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 -9.721 -6.868 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -11.055 -7.638 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -12.388 -6.868 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -13.722 -7.638 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -13.722 -9.178 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -15.056 -9.948 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -15.056 -11.488 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -16.389 -12.258 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -16.389 -9.178 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -17.679 -9.923 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -19.056 -9.141 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -19.035 -7.601 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -20.358 -6.812 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -20.031 -5.204 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -18.756 -4.289 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -21.702 -7.564 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -21.993 -6.050 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -23.360 -5.398 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -24.571 -6.350 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -26.001 -5.777 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -27.211 -6.729 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -28.641 -6.156 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -26.219 -4.253 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -27.649 -3.680 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -25.009 -3.301 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -25.227 -1.777 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -23.579 -3.874 0.000 0.00 0.00 C+0 HETATM 45 N UNK 0 -22.368 -2.922 0.000 0.00 0.00 N+0 HETATM 46 C UNK 0 -22.587 -1.398 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -24.017 -0.825 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -21.377 -0.446 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -21.724 -9.104 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -23.003 -10.022 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -24.391 -9.066 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -25.364 -7.873 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -26.884 -8.119 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -27.941 -6.937 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -27.431 -9.559 0.000 0.00 0.00 C+0 HETATM 56 N UNK 0 -29.048 -9.317 0.000 0.00 0.00 N+0 HETATM 57 C UNK 0 -30.448 -8.533 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -30.771 -6.995 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -32.031 -8.890 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -26.458 -10.752 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -24.938 -10.506 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -27.471 -12.049 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -29.012 -12.378 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -26.544 -13.387 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -27.750 -14.465 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -29.274 -15.066 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -24.873 -13.437 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -23.538 -14.332 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -22.215 -15.121 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -22.237 -16.661 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -20.700 -16.985 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -23.581 -17.412 0.000 0.00 0.00 C+0 HETATM 73 N UNK 0 -22.841 -18.882 0.000 0.00 0.00 N+0 HETATM 74 C UNK 0 -21.939 -20.169 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -20.341 -20.153 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 -22.244 -21.749 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -24.904 -16.623 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -24.882 -15.084 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 -26.262 -17.668 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -27.874 -17.514 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 -26.660 -19.203 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 -25.723 -20.504 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 -27.903 -20.230 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -28.401 -21.690 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 -22.077 -13.480 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -22.368 -11.988 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -20.462 -13.553 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -24.188 -7.246 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -24.669 -5.406 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -22.907 -8.042 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 -20.401 -9.892 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 -19.566 -11.295 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 -16.389 -7.638 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 -17.723 -6.868 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 -15.056 -6.868 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 -15.056 -5.328 0.000 0.00 0.00 O+0 HETATM 97 N UNK 0 -8.387 -7.638 0.000 0.00 0.00 N+0 HETATM 98 C UNK 0 -7.054 -6.868 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 -7.054 -5.328 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 -5.720 -7.638 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -4.386 -6.868 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -3.053 -7.638 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 -1.719 -6.868 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 -0.385 -7.638 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 0.948 -6.868 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 2.282 -7.638 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 3.616 -6.868 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 4.949 -7.638 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 6.283 -6.868 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 7.617 -7.638 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 8.950 -6.868 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 10.284 -7.638 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 11.618 -6.868 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 12.951 -7.638 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 14.285 -6.868 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 15.619 -7.638 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 16.953 -6.868 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 18.286 -7.638 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 18.286 -9.178 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 19.620 -9.948 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 19.620 -11.488 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 20.954 -12.258 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 20.954 -13.798 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 22.287 -14.568 0.000 0.00 0.00 C+0 HETATM 125 H UNK 0 -9.721 -3.788 0.000 0.00 0.00 H+0 HETATM 126 H UNK 0 -9.721 -8.408 0.000 0.00 0.00 H+0 HETATM 127 H UNK 0 -12.205 -7.906 0.000 0.00 0.00 H+0 HETATM 128 H UNK 0 -16.046 -11.128 0.000 0.00 0.00 H+0 HETATM 129 H UNK 0 -18.060 -9.065 0.000 0.00 0.00 H+0 HETATM 130 H UNK 0 -17.536 -8.895 0.000 0.00 0.00 H+0 HETATM 131 H UNK 0 -21.331 -5.619 0.000 0.00 0.00 H+0 HETATM 132 H UNK 0 -23.376 -7.656 0.000 0.00 0.00 H+0 HETATM 133 H UNK 0 -22.633 -6.756 0.000 0.00 0.00 H+0 HETATM 134 H UNK 0 -27.540 -5.728 0.000 0.00 0.00 H+0 HETATM 135 H UNK 0 -26.946 -2.895 0.000 0.00 0.00 H+0 HETATM 136 H UNK 0 -24.042 -1.839 0.000 0.00 0.00 H+0 HETATM 137 H UNK 0 -22.113 -4.346 0.000 0.00 0.00 H+0 HETATM 138 H UNK 0 -22.270 -10.543 0.000 0.00 0.00 H+0 HETATM 139 H UNK 0 -28.397 -7.830 0.000 0.00 0.00 H+0 HETATM 140 H UNK 0 -28.745 -10.416 0.000 0.00 0.00 H+0 HETATM 141 H UNK 0 -28.288 -10.743 0.000 0.00 0.00 H+0 HETATM 142 H UNK 0 -26.017 -14.833 0.000 0.00 0.00 H+0 HETATM 143 H UNK 0 -21.730 -18.115 0.000 0.00 0.00 H+0 HETATM 144 H UNK 0 -24.587 -18.578 0.000 0.00 0.00 H+0 HETATM 145 H UNK 0 -26.687 -16.188 0.000 0.00 0.00 H+0 HETATM 146 H UNK 0 -25.146 -18.920 0.000 0.00 0.00 H+0 HETATM 147 H UNK 0 -18.863 -9.979 0.000 0.00 0.00 H+0 HETATM 148 H UNK 0 -16.916 -6.191 0.000 0.00 0.00 H+0 HETATM 149 H UNK 0 -13.779 -6.007 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 18 125 CONECT 17 16 CONECT 18 16 19 97 126 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 95 127 CONECT 22 21 23 CONECT 23 22 24 26 128 CONECT 24 23 25 CONECT 25 24 CONECT 26 23 27 93 129 CONECT 27 26 28 CONECT 28 27 29 91 130 CONECT 29 28 30 CONECT 30 29 31 33 131 CONECT 31 30 32 CONECT 32 31 CONECT 33 30 34 49 132 CONECT 34 33 35 CONECT 35 34 36 44 133 CONECT 36 35 37 CONECT 37 36 38 40 134 CONECT 38 37 39 CONECT 39 38 CONECT 40 37 41 42 135 CONECT 41 40 CONECT 42 40 43 44 136 CONECT 43 42 CONECT 44 42 35 45 137 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 CONECT 49 33 50 91 138 CONECT 50 49 51 CONECT 51 50 52 61 88 CONECT 52 51 53 CONECT 53 52 54 55 139 CONECT 54 53 CONECT 55 53 56 60 140 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 CONECT 60 55 61 62 CONECT 61 60 51 CONECT 62 60 63 64 141 CONECT 63 62 CONECT 64 62 65 67 142 CONECT 65 64 66 CONECT 66 65 CONECT 67 64 68 CONECT 68 67 69 78 85 CONECT 69 68 70 CONECT 70 69 71 72 143 CONECT 71 70 CONECT 72 70 73 77 144 CONECT 73 72 74 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 CONECT 77 72 78 79 CONECT 78 77 68 CONECT 79 77 80 81 145 CONECT 80 79 CONECT 81 79 82 83 146 CONECT 82 81 CONECT 83 81 84 CONECT 84 83 CONECT 85 68 86 87 CONECT 86 85 CONECT 87 85 CONECT 88 51 89 90 CONECT 89 88 CONECT 90 88 CONECT 91 49 28 92 147 CONECT 92 91 CONECT 93 26 94 95 148 CONECT 94 93 CONECT 95 93 21 96 149 CONECT 96 95 CONECT 97 18 98 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 101 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 108 CONECT 108 107 109 CONECT 109 108 110 CONECT 110 109 111 CONECT 111 110 112 CONECT 112 111 113 CONECT 113 112 114 CONECT 114 113 115 CONECT 115 114 116 CONECT 116 115 117 CONECT 117 116 118 CONECT 118 117 119 CONECT 119 118 120 CONECT 120 119 121 CONECT 121 120 122 CONECT 122 121 123 CONECT 123 122 124 CONECT 124 123 CONECT 125 16 CONECT 126 18 CONECT 127 21 CONECT 128 23 CONECT 129 26 CONECT 130 28 CONECT 131 30 CONECT 132 33 CONECT 133 35 CONECT 134 37 CONECT 135 40 CONECT 136 42 CONECT 137 44 CONECT 138 49 CONECT 139 53 CONECT 140 55 CONECT 141 62 CONECT 142 64 CONECT 143 70 CONECT 144 72 CONECT 145 79 CONECT 146 81 CONECT 147 91 CONECT 148 93 CONECT 149 95 MASTER 0 0 0 0 0 0 0 0 149 0 306 0 END 3D PDB for HMDB0004930 (Ganglioside GD2 (d18:1/26:1(15Z)))COMPND HMDB0004930 HETATM 1 C1 UNL 1 -5.335 0.241 -7.829 1.00 0.00 C HETATM 2 C2 UNL 1 -6.269 0.669 -6.722 1.00 0.00 C HETATM 3 C3 UNL 1 -6.962 -0.537 -6.186 1.00 0.00 C HETATM 4 C4 UNL 1 -7.905 -0.159 -5.029 1.00 0.00 C HETATM 5 C5 UNL 1 -7.132 0.526 -3.963 1.00 0.00 C HETATM 6 C6 UNL 1 -8.086 0.880 -2.768 1.00 0.00 C HETATM 7 C7 UNL 1 -7.198 1.550 -1.766 1.00 0.00 C HETATM 8 C8 UNL 1 -7.559 2.091 -0.491 1.00 0.00 C HETATM 9 C9 UNL 1 -8.143 1.254 0.569 1.00 0.00 C HETATM 10 C10 UNL 1 -7.409 0.939 1.662 1.00 0.00 C HETATM 11 C11 UNL 1 -8.008 0.113 2.752 1.00 0.00 C HETATM 12 C12 UNL 1 -7.694 0.806 4.121 1.00 0.00 C HETATM 13 C13 UNL 1 -6.234 0.609 4.331 1.00 0.00 C HETATM 14 C14 UNL 1 -5.592 1.210 5.570 1.00 0.00 C HETATM 15 C15 UNL 1 -4.161 0.713 5.579 1.00 0.00 C HETATM 16 C16 UNL 1 -3.241 1.207 6.640 1.00 0.00 C HETATM 17 C17 UNL 1 -1.955 0.438 6.443 1.00 0.00 C HETATM 18 C18 UNL 1 -0.782 0.723 7.273 1.00 0.00 C HETATM 19 C19 UNL 1 -0.103 2.067 7.068 1.00 0.00 C HETATM 20 C20 UNL 1 1.121 2.181 7.907 1.00 0.00 C HETATM 21 C21 UNL 1 1.962 3.405 7.723 1.00 0.00 C HETATM 22 C22 UNL 1 2.588 3.527 6.338 1.00 0.00 C HETATM 23 C23 UNL 1 3.505 4.714 6.381 1.00 0.00 C HETATM 24 C24 UNL 1 4.302 5.023 5.183 1.00 0.00 C HETATM 25 C25 UNL 1 3.561 5.336 3.930 1.00 0.00 C HETATM 26 C26 UNL 1 2.717 6.605 4.158 1.00 0.00 C HETATM 27 O1 UNL 1 3.026 7.232 5.144 1.00 0.00 O HETATM 28 N1 UNL 1 1.712 6.927 3.236 1.00 0.00 N HETATM 29 C27 UNL 1 0.911 8.075 3.369 1.00 0.00 C HETATM 30 C28 UNL 1 -0.022 8.518 2.358 1.00 0.00 C HETATM 31 O2 UNL 1 0.287 8.588 1.019 1.00 0.00 O HETATM 32 C29 UNL 1 0.187 7.393 0.368 1.00 0.00 C HETATM 33 O3 UNL 1 1.160 7.009 -0.426 1.00 0.00 O HETATM 34 C30 UNL 1 0.940 5.927 -1.284 1.00 0.00 C HETATM 35 C31 UNL 1 1.390 6.320 -2.721 1.00 0.00 C HETATM 36 O4 UNL 1 2.718 6.655 -2.713 1.00 0.00 O HETATM 37 C32 UNL 1 -0.302 5.202 -1.282 1.00 0.00 C HETATM 38 O5 UNL 1 -0.270 3.869 -0.844 1.00 0.00 O HETATM 39 C33 UNL 1 -1.157 3.033 -1.559 1.00 0.00 C HETATM 40 O6 UNL 1 -2.144 2.723 -0.689 1.00 0.00 O HETATM 41 C34 UNL 1 -2.987 1.724 -1.049 1.00 0.00 C HETATM 42 C35 UNL 1 -3.986 1.706 0.144 1.00 0.00 C HETATM 43 O7 UNL 1 -3.245 1.443 1.272 1.00 0.00 O HETATM 44 C36 UNL 1 -2.196 0.397 -1.078 1.00 0.00 C HETATM 45 O8 UNL 1 -2.352 -0.124 0.156 1.00 0.00 O HETATM 46 C37 UNL 1 -3.029 -1.295 0.261 1.00 0.00 C HETATM 47 O9 UNL 1 -4.446 -1.218 0.458 1.00 0.00 O HETATM 48 C38 UNL 1 -4.938 -2.413 -0.103 1.00 0.00 C HETATM 49 C39 UNL 1 -6.434 -2.415 0.038 1.00 0.00 C HETATM 50 O10 UNL 1 -6.883 -3.647 -0.509 1.00 0.00 O HETATM 51 C40 UNL 1 -4.376 -3.663 0.454 1.00 0.00 C HETATM 52 O11 UNL 1 -4.948 -4.102 1.627 1.00 0.00 O HETATM 53 C41 UNL 1 -2.873 -3.646 0.676 1.00 0.00 C HETATM 54 O12 UNL 1 -2.486 -4.642 1.532 1.00 0.00 O HETATM 55 C42 UNL 1 -2.609 -2.242 1.289 1.00 0.00 C HETATM 56 N2 UNL 1 -1.364 -2.111 1.940 1.00 0.00 N HETATM 57 C43 UNL 1 -1.206 -2.379 3.328 1.00 0.00 C HETATM 58 C44 UNL 1 0.062 -2.243 4.024 1.00 0.00 C HETATM 59 O13 UNL 1 -2.227 -2.756 4.005 1.00 0.00 O HETATM 60 C45 UNL 1 -0.951 0.507 -1.840 1.00 0.00 C HETATM 61 O14 UNL 1 0.240 -0.089 -1.475 1.00 0.00 O HETATM 62 C46 UNL 1 0.539 -1.162 -2.339 1.00 0.00 C HETATM 63 C47 UNL 1 0.617 -0.913 -3.735 1.00 0.00 C HETATM 64 O15 UNL 1 1.152 0.168 -4.183 1.00 0.00 O HETATM 65 O16 UNL 1 0.147 -1.716 -4.789 1.00 0.00 O HETATM 66 C48 UNL 1 -0.316 -2.349 -1.919 1.00 0.00 C HETATM 67 C49 UNL 1 0.492 -3.519 -1.352 1.00 0.00 C HETATM 68 O17 UNL 1 1.158 -3.136 -0.217 1.00 0.00 O HETATM 69 C50 UNL 1 1.502 -3.971 -2.396 1.00 0.00 C HETATM 70 N3 UNL 1 0.816 -4.640 -3.452 1.00 0.00 N HETATM 71 C51 UNL 1 0.895 -6.063 -3.703 1.00 0.00 C HETATM 72 C52 UNL 1 0.147 -6.633 -4.825 1.00 0.00 C HETATM 73 O18 UNL 1 1.600 -6.779 -2.962 1.00 0.00 O HETATM 74 C53 UNL 1 2.202 -2.675 -2.821 1.00 0.00 C HETATM 75 C54 UNL 1 3.679 -2.877 -2.598 1.00 0.00 C HETATM 76 O19 UNL 1 4.296 -1.646 -2.862 1.00 0.00 O HETATM 77 C55 UNL 1 4.291 -3.978 -3.434 1.00 0.00 C HETATM 78 C56 UNL 1 4.406 -3.462 -4.872 1.00 0.00 C HETATM 79 O20 UNL 1 3.191 -3.357 -5.514 1.00 0.00 O HETATM 80 O21 UNL 1 5.616 -4.063 -3.026 1.00 0.00 O HETATM 81 C57 UNL 1 6.031 -5.313 -2.599 1.00 0.00 C HETATM 82 C58 UNL 1 7.462 -5.208 -2.229 1.00 0.00 C HETATM 83 O22 UNL 1 8.030 -4.077 -2.375 1.00 0.00 O HETATM 84 O23 UNL 1 8.243 -6.235 -1.731 1.00 0.00 O HETATM 85 C59 UNL 1 5.943 -6.320 -3.751 1.00 0.00 C HETATM 86 C60 UNL 1 6.011 -7.704 -3.318 1.00 0.00 C HETATM 87 O24 UNL 1 5.520 -8.546 -4.363 1.00 0.00 O HETATM 88 C61 UNL 1 5.419 -8.086 -2.004 1.00 0.00 C HETATM 89 N4 UNL 1 6.036 -9.334 -1.600 1.00 0.00 N HETATM 90 C62 UNL 1 6.567 -10.423 -1.226 1.00 0.00 C HETATM 91 C63 UNL 1 7.461 -11.282 -2.225 1.00 0.00 C HETATM 92 O25 UNL 1 6.598 -11.120 -0.118 1.00 0.00 O HETATM 93 C64 UNL 1 5.497 -6.965 -1.016 1.00 0.00 C HETATM 94 C65 UNL 1 4.460 -7.158 0.089 1.00 0.00 C HETATM 95 O26 UNL 1 3.177 -6.914 -0.366 1.00 0.00 O HETATM 96 C66 UNL 1 4.777 -6.436 1.348 1.00 0.00 C HETATM 97 O27 UNL 1 6.096 -6.692 1.760 1.00 0.00 O HETATM 98 C67 UNL 1 3.905 -7.079 2.441 1.00 0.00 C HETATM 99 O28 UNL 1 2.546 -6.879 2.193 1.00 0.00 O HETATM 100 O29 UNL 1 5.301 -5.731 -1.537 1.00 0.00 O HETATM 101 O30 UNL 1 1.852 -1.622 -1.915 1.00 0.00 O HETATM 102 C68 UNL 1 -0.600 1.923 -2.329 1.00 0.00 C HETATM 103 O31 UNL 1 -0.977 2.056 -3.708 1.00 0.00 O HETATM 104 C69 UNL 1 -1.459 5.902 -0.486 1.00 0.00 C HETATM 105 O32 UNL 1 -2.683 5.713 -1.065 1.00 0.00 O HETATM 106 C70 UNL 1 -1.142 7.386 -0.484 1.00 0.00 C HETATM 107 O33 UNL 1 -2.121 8.081 0.176 1.00 0.00 O HETATM 108 C71 UNL 1 -0.059 7.770 4.637 1.00 0.00 C HETATM 109 O34 UNL 1 0.705 7.625 5.751 1.00 0.00 O HETATM 110 C72 UNL 1 -0.836 6.548 4.325 1.00 0.00 C HETATM 111 C73 UNL 1 -1.367 5.716 5.161 1.00 0.00 C HETATM 112 C74 UNL 1 -2.122 4.519 4.831 1.00 0.00 C HETATM 113 C75 UNL 1 -2.297 4.103 3.449 1.00 0.00 C HETATM 114 C76 UNL 1 -1.207 3.595 2.614 1.00 0.00 C HETATM 115 C77 UNL 1 -0.554 2.296 2.975 1.00 0.00 C HETATM 116 C78 UNL 1 0.463 1.895 1.877 1.00 0.00 C HETATM 117 C79 UNL 1 1.578 2.860 1.815 1.00 0.00 C HETATM 118 C80 UNL 1 2.626 2.660 0.769 1.00 0.00 C HETATM 119 C81 UNL 1 3.425 1.399 0.826 1.00 0.00 C HETATM 120 C82 UNL 1 4.457 1.393 -0.302 1.00 0.00 C HETATM 121 C83 UNL 1 5.420 2.525 -0.231 1.00 0.00 C HETATM 122 C84 UNL 1 6.445 2.522 -1.334 1.00 0.00 C HETATM 123 C85 UNL 1 5.829 2.630 -2.703 1.00 0.00 C HETATM 124 C86 UNL 1 6.926 2.651 -3.737 1.00 0.00 C HETATM 125 H1 UNL 1 -4.633 -0.544 -7.466 1.00 0.00 H HETATM 126 H2 UNL 1 -4.694 1.071 -8.201 1.00 0.00 H HETATM 127 H3 UNL 1 -5.903 -0.229 -8.674 1.00 0.00 H HETATM 128 H4 UNL 1 -5.619 1.127 -5.932 1.00 0.00 H HETATM 129 H5 UNL 1 -6.977 1.427 -7.152 1.00 0.00 H HETATM 130 H6 UNL 1 -7.538 -0.995 -7.002 1.00 0.00 H HETATM 131 H7 UNL 1 -6.193 -1.251 -5.836 1.00 0.00 H HETATM 132 H8 UNL 1 -8.341 -1.111 -4.657 1.00 0.00 H HETATM 133 H9 UNL 1 -8.730 0.454 -5.387 1.00 0.00 H HETATM 134 H10 UNL 1 -6.661 1.472 -4.305 1.00 0.00 H HETATM 135 H11 UNL 1 -6.366 -0.135 -3.506 1.00 0.00 H HETATM 136 H12 UNL 1 -8.355 -0.122 -2.380 1.00 0.00 H HETATM 137 H13 UNL 1 -8.876 1.466 -3.190 1.00 0.00 H HETATM 138 H14 UNL 1 -6.589 2.310 -2.398 1.00 0.00 H HETATM 139 H15 UNL 1 -6.328 0.785 -1.568 1.00 0.00 H HETATM 140 H16 UNL 1 -6.642 2.587 -0.017 1.00 0.00 H HETATM 141 H17 UNL 1 -8.266 3.010 -0.570 1.00 0.00 H HETATM 142 H18 UNL 1 -9.150 0.843 0.524 1.00 0.00 H HETATM 143 H19 UNL 1 -6.416 1.301 1.722 1.00 0.00 H HETATM 144 H20 UNL 1 -7.569 -0.886 2.814 1.00 0.00 H HETATM 145 H21 UNL 1 -9.090 0.047 2.592 1.00 0.00 H HETATM 146 H22 UNL 1 -8.269 0.211 4.840 1.00 0.00 H HETATM 147 H23 UNL 1 -8.051 1.831 4.077 1.00 0.00 H HETATM 148 H24 UNL 1 -6.041 -0.511 4.469 1.00 0.00 H HETATM 149 H25 UNL 1 -5.636 0.971 3.468 1.00 0.00 H HETATM 150 H26 UNL 1 -6.152 0.904 6.467 1.00 0.00 H HETATM 151 H27 UNL 1 -5.571 2.327 5.529 1.00 0.00 H HETATM 152 H28 UNL 1 -3.756 0.850 4.543 1.00 0.00 H HETATM 153 H29 UNL 1 -4.222 -0.426 5.673 1.00 0.00 H HETATM 154 H30 UNL 1 -3.043 2.272 6.664 1.00 0.00 H HETATM 155 H31 UNL 1 -3.638 0.862 7.659 1.00 0.00 H HETATM 156 H32 UNL 1 -1.656 0.497 5.355 1.00 0.00 H HETATM 157 H33 UNL 1 -2.219 -0.647 6.589 1.00 0.00 H HETATM 158 H34 UNL 1 0.050 -0.031 7.100 1.00 0.00 H HETATM 159 H35 UNL 1 -1.021 0.573 8.354 1.00 0.00 H HETATM 160 H36 UNL 1 -0.818 2.850 7.444 1.00 0.00 H HETATM 161 H37 UNL 1 0.074 2.211 6.002 1.00 0.00 H HETATM 162 H38 UNL 1 0.801 2.169 8.987 1.00 0.00 H HETATM 163 H39 UNL 1 1.756 1.249 7.825 1.00 0.00 H HETATM 164 H40 UNL 1 2.712 3.429 8.519 1.00 0.00 H HETATM 165 H41 UNL 1 1.285 4.282 7.906 1.00 0.00 H HETATM 166 H42 UNL 1 1.723 3.707 5.652 1.00 0.00 H HETATM 167 H43 UNL 1 3.091 2.569 6.106 1.00 0.00 H HETATM 168 H44 UNL 1 4.163 4.533 7.288 1.00 0.00 H HETATM 169 H45 UNL 1 2.861 5.570 6.720 1.00 0.00 H HETATM 170 H46 UNL 1 5.092 5.793 5.403 1.00 0.00 H HETATM 171 H47 UNL 1 4.910 4.093 4.934 1.00 0.00 H HETATM 172 H48 UNL 1 4.218 5.505 3.096 1.00 0.00 H HETATM 173 H49 UNL 1 2.766 4.559 3.809 1.00 0.00 H HETATM 174 H50 UNL 1 1.604 6.266 2.428 1.00 0.00 H HETATM 175 H51 UNL 1 1.529 8.875 3.884 1.00 0.00 H HETATM 176 H52 UNL 1 -0.220 9.655 2.601 1.00 0.00 H HETATM 177 H53 UNL 1 -1.039 8.053 2.501 1.00 0.00 H HETATM 178 H54 UNL 1 -0.083 6.632 1.149 1.00 0.00 H HETATM 179 H55 UNL 1 1.759 5.188 -0.978 1.00 0.00 H HETATM 180 H56 UNL 1 0.701 7.045 -3.158 1.00 0.00 H HETATM 181 H57 UNL 1 1.294 5.414 -3.379 1.00 0.00 H HETATM 182 H58 UNL 1 2.968 7.254 -3.475 1.00 0.00 H HETATM 183 H59 UNL 1 -0.798 5.165 -2.294 1.00 0.00 H HETATM 184 H60 UNL 1 -1.636 3.766 -2.302 1.00 0.00 H HETATM 185 H61 UNL 1 -3.500 1.818 -1.993 1.00 0.00 H HETATM 186 H62 UNL 1 -4.290 2.817 0.217 1.00 0.00 H HETATM 187 H63 UNL 1 -4.850 1.136 -0.014 1.00 0.00 H HETATM 188 H64 UNL 1 -3.743 1.466 2.121 1.00 0.00 H HETATM 189 H65 UNL 1 -2.935 -0.301 -1.702 1.00 0.00 H HETATM 190 H66 UNL 1 -3.060 -1.730 -0.781 1.00 0.00 H HETATM 191 H67 UNL 1 -4.744 -2.306 -1.206 1.00 0.00 H HETATM 192 H68 UNL 1 -6.922 -1.653 -0.611 1.00 0.00 H HETATM 193 H69 UNL 1 -6.762 -2.381 1.084 1.00 0.00 H HETATM 194 H70 UNL 1 -6.687 -3.591 -1.471 1.00 0.00 H HETATM 195 H71 UNL 1 -4.539 -4.470 -0.303 1.00 0.00 H HETATM 196 H72 UNL 1 -5.926 -4.167 1.545 1.00 0.00 H HETATM 197 H73 UNL 1 -2.424 -3.665 -0.311 1.00 0.00 H HETATM 198 H74 UNL 1 -1.575 -4.485 1.850 1.00 0.00 H HETATM 199 H75 UNL 1 -3.388 -2.210 2.162 1.00 0.00 H HETATM 200 H76 UNL 1 -0.533 -1.810 1.400 1.00 0.00 H HETATM 201 H77 UNL 1 0.750 -1.520 3.576 1.00 0.00 H HETATM 202 H78 UNL 1 0.579 -3.227 4.178 1.00 0.00 H HETATM 203 H79 UNL 1 -0.120 -1.896 5.097 1.00 0.00 H HETATM 204 H80 UNL 1 -1.252 -0.007 -2.872 1.00 0.00 H HETATM 205 H81 UNL 1 -0.356 -1.286 -5.584 1.00 0.00 H HETATM 206 H82 UNL 1 -0.951 -2.741 -2.715 1.00 0.00 H HETATM 207 H83 UNL 1 -0.881 -2.032 -0.993 1.00 0.00 H HETATM 208 H84 UNL 1 -0.242 -4.317 -1.153 1.00 0.00 H HETATM 209 H85 UNL 1 1.907 -3.770 -0.029 1.00 0.00 H HETATM 210 H86 UNL 1 2.188 -4.673 -1.904 1.00 0.00 H HETATM 211 H87 UNL 1 0.198 -4.145 -4.101 1.00 0.00 H HETATM 212 H88 UNL 1 -0.219 -7.672 -4.638 1.00 0.00 H HETATM 213 H89 UNL 1 0.846 -6.688 -5.708 1.00 0.00 H HETATM 214 H90 UNL 1 -0.744 -6.021 -5.062 1.00 0.00 H HETATM 215 H91 UNL 1 2.016 -2.427 -3.853 1.00 0.00 H HETATM 216 H92 UNL 1 3.854 -3.052 -1.496 1.00 0.00 H HETATM 217 H93 UNL 1 5.273 -1.670 -2.832 1.00 0.00 H HETATM 218 H94 UNL 1 3.704 -4.876 -3.364 1.00 0.00 H HETATM 219 H95 UNL 1 4.817 -2.397 -4.835 1.00 0.00 H HETATM 220 H96 UNL 1 5.168 -4.018 -5.450 1.00 0.00 H HETATM 221 H97 UNL 1 3.385 -2.955 -6.416 1.00 0.00 H HETATM 222 H98 UNL 1 8.671 -6.084 -0.803 1.00 0.00 H HETATM 223 H99 UNL 1 6.821 -6.103 -4.428 1.00 0.00 H HETATM 224 HA0 UNL 1 5.056 -6.157 -4.398 1.00 0.00 H HETATM 225 HA1 UNL 1 7.103 -8.038 -3.242 1.00 0.00 H HETATM 226 HA2 UNL 1 6.271 -8.835 -4.961 1.00 0.00 H HETATM 227 HA3 UNL 1 4.298 -8.294 -2.065 1.00 0.00 H HETATM 228 HA4 UNL 1 5.891 -8.938 -0.282 1.00 0.00 H HETATM 229 HA5 UNL 1 8.505 -11.111 -1.805 1.00 0.00 H HETATM 230 HA6 UNL 1 7.205 -12.323 -2.101 1.00 0.00 H HETATM 231 HA7 UNL 1 7.364 -10.840 -3.166 1.00 0.00 H HETATM 232 HA8 UNL 1 6.496 -7.005 -0.463 1.00 0.00 H HETATM 233 HA9 UNL 1 4.440 -8.241 0.357 1.00 0.00 H HETATM 234 HB0 UNL 1 2.825 -6.042 -0.058 1.00 0.00 H HETATM 235 HB1 UNL 1 4.510 -5.385 1.300 1.00 0.00 H HETATM 236 HB2 UNL 1 6.077 -7.679 2.005 1.00 0.00 H HETATM 237 HB3 UNL 1 4.053 -8.187 2.406 1.00 0.00 H HETATM 238 HB4 UNL 1 4.149 -6.740 3.439 1.00 0.00 H HETATM 239 HB5 UNL 1 2.205 -7.592 1.636 1.00 0.00 H HETATM 240 HB6 UNL 1 0.509 2.012 -2.343 1.00 0.00 H HETATM 241 HB7 UNL 1 -1.951 1.907 -3.807 1.00 0.00 H HETATM 242 HB8 UNL 1 -1.444 5.586 0.543 1.00 0.00 H HETATM 243 HB9 UNL 1 -2.742 6.278 -1.871 1.00 0.00 H HETATM 244 HC0 UNL 1 -0.932 7.823 -1.441 1.00 0.00 H HETATM 245 HC1 UNL 1 -2.132 9.060 -0.056 1.00 0.00 H HETATM 246 HC2 UNL 1 -0.681 8.663 4.667 1.00 0.00 H HETATM 247 HC3 UNL 1 0.358 7.023 6.423 1.00 0.00 H HETATM 248 HC4 UNL 1 -0.986 6.353 3.250 1.00 0.00 H HETATM 249 HC5 UNL 1 -1.236 5.933 6.244 1.00 0.00 H HETATM 250 HC6 UNL 1 -3.144 4.670 5.343 1.00 0.00 H HETATM 251 HC7 UNL 1 -1.718 3.645 5.400 1.00 0.00 H HETATM 252 HC8 UNL 1 -3.202 3.399 3.373 1.00 0.00 H HETATM 253 HC9 UNL 1 -2.712 5.020 2.878 1.00 0.00 H HETATM 254 HD0 UNL 1 -1.493 3.513 1.550 1.00 0.00 H HETATM 255 HD1 UNL 1 -0.381 4.347 2.624 1.00 0.00 H HETATM 256 HD2 UNL 1 0.095 2.400 3.870 1.00 0.00 H HETATM 257 HD3 UNL 1 -1.223 1.470 3.166 1.00 0.00 H HETATM 258 HD4 UNL 1 -0.057 1.776 0.923 1.00 0.00 H HETATM 259 HD5 UNL 1 0.872 0.906 2.149 1.00 0.00 H HETATM 260 HD6 UNL 1 2.174 2.714 2.807 1.00 0.00 H HETATM 261 HD7 UNL 1 1.307 3.927 1.826 1.00 0.00 H HETATM 262 HD8 UNL 1 3.343 3.526 0.831 1.00 0.00 H HETATM 263 HD9 UNL 1 2.184 2.687 -0.269 1.00 0.00 H HETATM 264 HE0 UNL 1 4.031 1.327 1.759 1.00 0.00 H HETATM 265 HE1 UNL 1 2.786 0.515 0.752 1.00 0.00 H HETATM 266 HE2 UNL 1 4.961 0.423 -0.365 1.00 0.00 H HETATM 267 HE3 UNL 1 3.837 1.550 -1.236 1.00 0.00 H HETATM 268 HE4 UNL 1 4.874 3.510 -0.360 1.00 0.00 H HETATM 269 HE5 UNL 1 5.943 2.620 0.739 1.00 0.00 H HETATM 270 HE6 UNL 1 7.095 1.658 -1.314 1.00 0.00 H HETATM 271 HE7 UNL 1 7.079 3.428 -1.156 1.00 0.00 H HETATM 272 HE8 UNL 1 5.218 3.539 -2.847 1.00 0.00 H HETATM 273 HE9 UNL 1 5.218 1.720 -2.921 1.00 0.00 H HETATM 274 HF0 UNL 1 7.686 1.879 -3.586 1.00 0.00 H HETATM 275 HF1 UNL 1 6.563 2.523 -4.780 1.00 0.00 H HETATM 276 HF2 UNL 1 7.489 3.629 -3.726 1.00 0.00 H CONECT 1 2 125 126 127 CONECT 2 3 128 129 CONECT 3 4 130 131 CONECT 4 5 132 133 CONECT 5 6 134 135 CONECT 6 7 136 137 CONECT 7 8 138 139 CONECT 8 9 140 141 CONECT 9 10 10 142 CONECT 10 11 143 CONECT 11 12 144 145 CONECT 12 13 146 147 CONECT 13 14 148 149 CONECT 14 15 150 151 CONECT 15 16 152 153 CONECT 16 17 154 155 CONECT 17 18 156 157 CONECT 18 19 158 159 CONECT 19 20 160 161 CONECT 20 21 162 163 CONECT 21 22 164 165 CONECT 22 23 166 167 CONECT 23 24 168 169 CONECT 24 25 170 171 CONECT 25 26 172 173 CONECT 26 27 27 28 CONECT 28 29 174 CONECT 29 30 108 175 CONECT 30 31 176 177 CONECT 31 32 CONECT 32 33 106 178 CONECT 33 34 CONECT 34 35 37 179 CONECT 35 36 180 181 CONECT 36 182 CONECT 37 38 104 183 CONECT 38 39 CONECT 39 40 102 184 CONECT 40 41 CONECT 41 42 44 185 CONECT 42 43 186 187 CONECT 43 188 CONECT 44 45 60 189 CONECT 45 46 CONECT 46 47 55 190 CONECT 47 48 CONECT 48 49 51 191 CONECT 49 50 192 193 CONECT 50 194 CONECT 51 52 53 195 CONECT 52 196 CONECT 53 54 55 197 CONECT 54 198 CONECT 55 56 199 CONECT 56 57 200 CONECT 57 58 59 59 CONECT 58 201 202 203 CONECT 60 61 102 204 CONECT 61 62 CONECT 62 63 66 101 CONECT 63 64 64 65 CONECT 65 205 CONECT 66 67 206 207 CONECT 67 68 69 208 CONECT 68 209 CONECT 69 70 74 210 CONECT 70 71 211 CONECT 71 72 73 73 CONECT 72 212 213 214 CONECT 74 75 101 215 CONECT 75 76 77 216 CONECT 76 217 CONECT 77 78 80 218 CONECT 78 79 219 220 CONECT 79 221 CONECT 80 81 CONECT 81 82 85 100 CONECT 82 83 83 84 CONECT 84 222 CONECT 85 86 223 224 CONECT 86 87 88 225 CONECT 87 226 CONECT 88 89 93 227 CONECT 89 90 228 CONECT 90 91 92 92 CONECT 91 229 230 231 CONECT 93 94 100 232 CONECT 94 95 96 233 CONECT 95 234 CONECT 96 97 98 235 CONECT 97 236 CONECT 98 99 237 238 CONECT 99 239 CONECT 102 103 240 CONECT 103 241 CONECT 104 105 106 242 CONECT 105 243 CONECT 106 107 244 CONECT 107 245 CONECT 108 109 110 246 CONECT 109 247 CONECT 110 111 111 248 CONECT 111 112 249 CONECT 112 113 250 251 CONECT 113 114 252 253 CONECT 114 115 254 255 CONECT 115 116 256 257 CONECT 116 117 258 259 CONECT 117 118 260 261 CONECT 118 119 262 263 CONECT 119 120 264 265 CONECT 120 121 266 267 CONECT 121 122 268 269 CONECT 122 123 270 271 CONECT 123 124 272 273 CONECT 124 274 275 276 END SMILES for HMDB0004930 (Ganglioside GD2 (d18:1/26:1(15Z)))[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@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC)[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])NC(C)=O)C(O)=O)C(O)=O INCHI for HMDB0004930 (Ganglioside GD2 (d18:1/26:1(15Z)))InChI=1S/C86H152N4O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(103)90-55(56(99)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-115-81-73(109)72(108)75(62(49-94)117-81)119-82-74(110)79(76(63(50-95)118-82)120-80-67(89-54(5)98)71(107)69(105)60(47-92)116-80)124-86(84(113)114)45-58(101)66(88-53(4)97)78(123-86)70(106)61(48-93)121-85(83(111)112)44-57(100)65(87-52(3)96)77(122-85)68(104)59(102)46-91/h20-21,40,42,55-63,65-82,91-95,99-102,104-110H,6-19,22-39,41,43-51H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,103)(H,111,112)(H,113,114)/t55-,56+,57-,58-,59+,60+,61+,62+,63+,65+,66+,67+,68+,69-,70+,71+,72+,73+,74+,75+,76-,77?,78?,79+,80-,81+,82-,85+,86-/m0/s1 3D Structure for HMDB0004930 (Ganglioside GD2 (d18:1/26:1(15Z))) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C86H152N4O34 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1786.1335 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1785.028798032 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,5R)-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-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-(hexacos-17-enamido)-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,5R)-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-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-(hexacos-17-enamido)-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-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@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCC)[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])NC(C)=O)C(O)=O)C(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C86H152N4O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(103)90-55(56(99)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-115-81-73(109)72(108)75(62(49-94)117-81)119-82-74(110)79(76(63(50-95)118-82)120-80-67(89-54(5)98)71(107)69(105)60(47-92)116-80)124-86(84(113)114)45-58(101)66(88-53(4)97)78(123-86)70(106)61(48-93)121-85(83(111)112)44-57(100)65(87-52(3)96)77(122-85)68(104)59(102)46-91/h20-21,40,42,55-63,65-82,91-95,99-102,104-110H,6-19,22-39,41,43-51H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,103)(H,111,112)(H,113,114)/t55-,56+,57-,58-,59+,60+,61+,62+,63+,65+,66+,67+,68+,69-,70+,71+,72+,73+,74+,75+,76-,77?,78?,79+,80-,81+,82-,85+,86-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RHSKDGDJJLENTE-SCBVKSGCSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as galnacb1-4galb1-4glc- (ganglio series). These are neutral glycosphingolipids in which the root sequence is GalNAcb1-4Galb1-4Glc. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Sphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycosphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | GalNAcb1-4Galb1-4Glc- (Ganglio series) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| 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 | FDB023520 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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.