Showing metabocard for Ganglioside GD3 (d18:1/20:0) (HMDB0004915)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2005-11-16 15:48:42 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:02:45 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0004915 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GD3 (d18:1/20:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GD3 (d18:1/20:0) 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 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 HMDB0004915 (Ganglioside GD3 (d18:1/20:0))
Mrv0541 02231220082D
104107 0 0 1 0 999 V2000
4.9981 -8.7551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9981 -9.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2836 -8.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.5691 -9.5801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.8546 -8.3426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8546 -7.5176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1402 -7.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1402 -6.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8546 -11.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8042 -11.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9051 -11.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3401 -8.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0762 -7.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1491 -8.3561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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24.4286 -5.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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25.8575 -5.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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28.0004 -5.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7154 -5.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4293 -5.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
6 5 1 0 0 0 0
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5 9 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 8 1 0 0 0 0
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15 13 1 0 0 0 0
17 16 2 0 0 0 0
18 16 1 0 0 0 0
1 16 1 1 0 0 0
20 19 1 0 0 0 0
20 21 1 6 0 0 0
22 20 1 0 0 0 0
23 22 1 0 0 0 0
19 24 1 6 0 0 0
1 21 1 6 0 0 0
9 25 1 6 0 0 0
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28 27 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
32 31 1 0 0 0 0
34 33 1 0 0 0 0
35 33 1 0 0 0 0
36 34 1 0 0 0 0
37 35 1 0 0 0 0
38 36 1 0 0 0 0
38 37 1 0 0 0 0
36 39 1 1 0 0 0
38 40 1 1 0 0 0
37 41 1 1 0 0 0
42 41 1 0 0 0 0
34 43 1 6 0 0 0
33 44 1 1 0 0 0
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30 45 1 1 0 0 0
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85 83 1 0 0 0 0
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99 98 1 0 0 0 0
100 99 1 0 0 0 0
101100 1 0 0 0 0
102101 1 0 0 0 0
103102 1 0 0 0 0
104103 1 0 0 0 0
M END
3D MOL for HMDB0004915 (Ganglioside GD3 (d18:1/20:0))HMDB0004915
RDKit 3D
Ganglioside GD3 (d18:1/20:0)
233236 0 0 0 0 0 0 0 0999 V2000
-5.3096 -7.5253 4.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1557 -6.7368 5.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9230 -5.4408 5.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4178 -4.5759 4.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1346 -3.2763 4.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5911 -3.2302 3.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2333 -3.7659 2.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1709 -5.2226 2.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9146 -5.5416 1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8961 -6.9807 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5318 -7.5795 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8067 -6.8286 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4214 -7.4080 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7346 -6.6417 -1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5860 -5.9835 -1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9204 -5.2198 -2.5891 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.9420 -2.1672 3.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4204 0.0070 2.2787 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1376 0.3365 2.7817 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5912 0.7979 0.9736 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7507 2.1095 1.1706 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8008 2.7823 0.6243 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0876 2.1924 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1245 1.2607 1.8771 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3094 2.6832 0.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8664 4.2112 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0193 5.2136 0.5068 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0362 5.6369 1.4388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2336 4.4743 -0.5532 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3100 5.2194 -1.3101 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9005 4.9818 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9242 5.7670 -1.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4304 4.1646 -0.3252 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2701 3.7887 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2617 4.7663 -1.9128 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6918 5.9334 -2.4933 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2998 4.2485 -2.8977 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3255 5.4316 -2.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7197 6.5839 -3.3639 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8549 3.1125 -2.4869 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.6514 2.1345 -4.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.5984 3.1169 -4.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.7560 -0.0630 -4.1253 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.3355 4.6583 3.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2244 4.3696 2.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5303 5.1470 2.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2383 4.8691 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5950 5.4398 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0916 5.1761 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0077 3.7420 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8150 2.8262 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5685 1.3863 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3266 0.3718 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8184 0.5398 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5187 -0.5384 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7692 -7.0659 3.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8443 -8.5474 4.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3836 -7.7263 3.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0004915 (Ganglioside GD3 (d18:1/20:0))
Mrv0541 02231220082D
104107 0 0 1 0 999 V2000
4.9981 -8.7551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9981 -9.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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59 58 1 0 0 0 0
60 59 1 0 0 0 0
61 60 1 0 0 0 0
62 61 1 0 0 0 0
63 62 1 0 0 0 0
64 63 1 0 0 0 0
65 64 1 0 0 0 0
66 65 1 0 0 0 0
52 67 1 1 0 0 0
51 68 1 6 0 0 0
70 69 2 0 0 0 0
68 69 1 0 0 0 0
71 66 1 0 0 0 0
73 72 1 0 0 0 0
74 72 1 0 0 0 0
75 73 1 0 0 0 0
76 74 1 0 0 0 0
77 75 1 0 0 0 0
77 76 1 0 0 0 0
75 78 1 6 0 0 0
77 79 1 1 0 0 0
76 19 1 0 0 0 0
72 39 1 6 0 0 0
80 79 1 0 0 0 0
81 80 2 0 0 0 0
82 80 1 0 0 0 0
84 83 2 0 0 0 0
85 83 1 0 0 0 0
72 83 1 1 0 0 0
86 69 1 0 0 0 0
87 86 1 0 0 0 0
88 87 1 0 0 0 0
89 88 1 0 0 0 0
90 89 1 0 0 0 0
91 90 1 0 0 0 0
92 91 1 0 0 0 0
93 92 1 0 0 0 0
94 93 1 0 0 0 0
95 94 1 0 0 0 0
96 95 1 0 0 0 0
97 96 1 0 0 0 0
98 97 1 0 0 0 0
99 98 1 0 0 0 0
100 99 1 0 0 0 0
101100 1 0 0 0 0
102101 1 0 0 0 0
103102 1 0 0 0 0
104103 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0004915
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C72H129N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(86)75-46(47(82)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-97-67-61(91)60(90)63(53(42-79)99-67)100-68-62(92)66(58(88)51(40-77)98-68)104-72(70(95)96)38-49(84)56(74-45(4)81)65(103-72)59(89)52(41-78)101-71(69(93)94)37-48(83)55(73-44(3)80)64(102-71)57(87)50(85)39-76/h33,35,46-53,55-68,76-79,82-85,87-92H,5-32,34,36-43H2,1-4H3,(H,73,80)(H,74,81)(H,75,86)(H,93,94)(H,95,96)/b35-33+/t46-,47+,48-,49-,50+,51+,52+,53+,55+,56+,57+,58-,59+,60+,61?,62+,63+,64?,65?,66-,67+,68-,71+,72-/m0/s1
> <INCHI_KEY>
YAUKCYAJCXBWAS-HCCOYYCQSA-N
> <FORMULA>
C72H129N3O29
> <MOLECULAR_WEIGHT>
1500.7974
> <EXACT_MASS>
1499.871175181
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
167.22267736058862
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <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]-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-icosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
2.49
> <JCHEM_LOGP>
4.297490618999997
> <ALOGPS_LOGS>
-4.36
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1223218442132237
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.454421084205437
> <JCHEM_PKA_STRONGEST_BASIC>
-3.65580340121359
> <JCHEM_POLAR_SURFACE_AREA>
518.96
> <JCHEM_REFRACTIVITY>
369.5489
> <JCHEM_ROTATABLE_BOND_COUNT>
54
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.49e-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]-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-icosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0004915 (Ganglioside GD3 (d18:1/20:0))HMDB0004915
RDKit 3D
Ganglioside GD3 (d18:1/20:0)
233236 0 0 0 0 0 0 0 0999 V2000
-5.3096 -7.5253 4.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1557 -6.7368 5.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1346 -3.2763 4.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3242 0.0106 -3.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1100 -1.3595 -0.7692 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3228 -0.9993 -0.1173 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5201 -1.7912 0.9547 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4025 -1.4515 1.9038 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9420 -2.1672 3.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9129 -3.5387 3.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4204 0.0070 2.2787 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1376 0.3365 2.7817 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5912 0.7979 0.9736 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7507 2.1095 1.1706 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8008 2.7823 0.6243 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0876 2.1924 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1245 1.2607 1.8771 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3094 2.6832 0.6117 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8664 4.2112 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0193 5.2136 0.5068 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0362 5.6369 1.4388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2336 4.4743 -0.5532 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3100 5.2194 -1.3101 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9005 4.9818 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9242 5.7670 -1.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4304 4.1646 -0.3252 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2701 3.7887 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2617 4.7663 -1.9128 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6918 5.9334 -2.4933 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2998 4.2485 -2.8977 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3255 5.4316 -2.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7197 6.5839 -3.3639 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8549 3.1125 -2.4869 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8441 1.9854 -3.2195 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6514 2.1345 -4.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5228 1.3305 -5.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5984 3.1169 -4.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5565 1.3577 -3.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7560 -0.0630 -4.1253 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5879 -0.8132 -3.8107 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8926 -0.8225 -3.5952 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3172 -1.8049 -4.5911 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2367 -3.1845 -4.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6535 -4.2163 -5.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8055 -3.5936 -3.1815 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0212 0.0151 -3.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0125 -0.8159 -2.2903 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5028 -1.8766 -3.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4526 -1.2907 -0.9991 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9634 -0.1981 -0.2745 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6305 -1.8436 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6176 -0.8733 -0.0312 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5516 1.0598 -2.3960 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8870 2.7571 -0.7652 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2815 0.4500 0.2531 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0355 1.2703 -0.8366 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1028 -3.1159 -2.3259 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2099 -3.6965 -2.9955 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9101 -3.5030 -3.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2698 -3.6912 -4.4650 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9863 -3.7263 -0.9572 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3716 -2.9031 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4150 -2.1982 -0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7013 -2.7838 1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2309 -1.5747 2.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8073 -1.3845 3.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4385 -0.0737 4.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8095 1.1445 3.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6894 2.3230 3.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1521 3.6612 3.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3355 4.6583 3.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2244 4.3696 2.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5303 5.1470 2.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2383 4.8691 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5950 5.4398 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0916 5.1761 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0077 3.7420 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8150 2.8262 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5685 1.3863 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3266 0.3718 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8184 0.5398 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5187 -0.5384 1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7692 -7.0659 3.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8443 -8.5474 4.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3836 -7.7263 3.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4460 -7.3424 6.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0666 -6.5164 5.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7629 -4.9328 6.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9982 -5.6386 5.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3060 -5.1056 3.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8369 -7.4533 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1844 -6.0440 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3333 -2.1800 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0619 0.0688 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7304 0.8698 -4.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1838 0.4352 -3.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3471 -0.3418 -5.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3907 -1.4591 -2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1224 -1.1133 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4302 -1.8315 1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6660 -1.8789 3.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9521 -1.7534 3.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5348 -3.7378 2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1278 0.1882 3.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1716 0.6800 3.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3748 0.2985 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8382 3.2410 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6066 4.0889 2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9171 4.5360 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5435 6.1130 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3832 6.3034 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6489 3.7189 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5686 5.9350 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1225 5.0870 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4532 6.2593 -2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3914 6.5344 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6985 3.3377 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8772 5.1331 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5445 5.7192 -3.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7948 4.2514 -3.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3003 5.1907 -3.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4892 5.6803 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3806 7.1753 -3.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5544 2.9695 -4.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7500 1.3239 -2.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1753 1.9214 -4.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7747 -0.1289 -5.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7082 -1.7544 -4.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5459 -1.4061 -2.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.6597 0.2987 -4.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.9422 -1.4628 -3.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.0354 -2.7505 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.6920 -0.6191 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4748 0.5896 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0683 1.5524 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0613 -3.6371 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8445 -4.1001 -2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6082 4.7240 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2903 6.2225 2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1874 4.8741 3.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2566 3.7706 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5582 5.2940 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5746 6.5537 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3474 5.0114 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3921 5.7769 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1085 5.5993 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9429 3.3820 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4454 3.6036 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8889 3.0133 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5017 2.9809 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7860 1.2881 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4725 1.2024 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0265 0.3745 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1026 -0.6481 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0945 1.5352 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1841 0.4292 -0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5805 -0.2469 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9875 -0.7358 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5360 -1.4810 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
23 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
30 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
37 36 1 6
37 38 1 0
38 39 2 0
38 40 1 0
37 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 2 0
44 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
52 55 1 0
56 55 1 1
56 57 1 0
57 58 2 0
57 59 1 0
56 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 2 0
63 68 1 0
68 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
68 75 1 0
49 76 1 0
35 77 1 0
77 78 1 0
26 79 1 0
79 80 1 0
79 81 1 0
81 82 1 0
18 83 1 0
83 84 1 0
84 85 2 0
84 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 1 0
81 21 1 0
77 28 1 0
76 37 1 0
75 56 1 0
1105 1 0
1106 1 0
1107 1 0
2108 1 0
2109 1 0
3110 1 0
3111 1 0
4112 1 0
4113 1 0
5114 1 0
5115 1 0
6116 1 0
6117 1 0
7118 1 0
7119 1 0
8120 1 0
8121 1 0
9122 1 0
9123 1 0
10124 1 0
10125 1 0
11126 1 0
11127 1 0
12128 1 0
12129 1 0
13130 1 0
13131 1 0
14132 1 0
15133 1 0
16134 1 6
17135 1 0
18136 1 1
19137 1 0
19138 1 0
21139 1 1
23140 1 1
24141 1 0
24142 1 0
25143 1 0
26144 1 6
28145 1 6
30146 1 6
31147 1 0
31148 1 0
32149 1 0
33150 1 1
34151 1 0
35152 1 6
40153 1 0
41154 1 0
41155 1 0
42156 1 6
43157 1 0
44158 1 1
45159 1 0
47160 1 0
47161 1 0
47162 1 0
49163 1 0
50164 1 1
51165 1 0
52166 1 6
53167 1 0
53168 1 0
54169 1 0
59170 1 0
60171 1 0
60172 1 0
61173 1 6
62174 1 0
63175 1 1
64176 1 0
66177 1 0
66178 1 0
66179 1 0
68180 1 0
69181 1 1
70182 1 0
71183 1 6
72184 1 0
73185 1 0
73186 1 0
74187 1 0
77188 1 1
78189 1 0
79190 1 1
80191 1 0
81192 1 0
82193 1 0
83194 1 0
86195 1 0
86196 1 0
87197 1 0
87198 1 0
88199 1 0
88200 1 0
89201 1 0
89202 1 0
90203 1 0
90204 1 0
91205 1 0
91206 1 0
92207 1 0
92208 1 0
93209 1 0
93210 1 0
94211 1 0
94212 1 0
95213 1 0
95214 1 0
96215 1 0
96216 1 0
97217 1 0
97218 1 0
98219 1 0
98220 1 0
99221 1 0
99222 1 0
100223 1 0
100224 1 0
101225 1 0
101226 1 0
102227 1 0
102228 1 0
103229 1 0
103230 1 0
104231 1 0
104232 1 0
104233 1 0
M END
PDB for HMDB0004915 (Ganglioside GD3 (d18:1/20:0))HEADER PROTEIN 23-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-FEB-12 0 HETATM 1 C UNK 0 9.330 -16.343 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.330 -17.883 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 7.996 -15.573 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 7.996 -18.653 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.662 -16.343 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.662 -17.883 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 7.952 -19.982 0.000 0.00 0.00 O+0 HETATM 8 N UNK 0 5.329 -18.653 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 5.329 -15.573 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.329 -14.033 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 3.995 -13.263 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 3.995 -11.723 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 5.329 -20.699 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 7.101 -21.723 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 3.556 -21.723 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.968 -15.295 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 9.476 -13.836 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 11.478 -15.598 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 12.140 -19.720 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 12.140 -18.180 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 10.862 -17.298 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 13.474 -17.410 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 13.474 -15.870 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 10.891 -20.465 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 4.063 -16.216 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 6.550 -13.322 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 24.694 -12.793 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 24.694 -14.333 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 23.360 -12.023 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 23.360 -15.103 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 22.026 -12.793 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 22.026 -14.333 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 19.148 -16.201 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 19.148 -17.741 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 17.814 -15.431 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 17.814 -18.511 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 16.480 -16.201 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 16.480 -17.741 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 17.770 -19.840 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 15.147 -18.511 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 15.147 -15.431 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 15.167 -14.068 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 20.481 -18.511 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 20.481 -15.431 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 23.360 -16.272 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 25.568 -12.227 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 21.115 -11.986 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 21.115 -10.706 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 25.679 -14.825 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 26.892 -13.013 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 28.235 -12.259 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 29.560 -13.044 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 30.902 -12.290 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 32.227 -13.076 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 33.569 -12.321 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 34.894 -13.107 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 36.236 -12.353 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 37.561 -13.138 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 38.904 -12.384 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 40.228 -13.170 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 41.571 -12.415 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 42.895 -13.201 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 44.238 -12.447 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 45.563 -13.232 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 46.905 -12.478 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 48.230 -13.264 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 29.541 -14.584 0.000 0.00 0.00 O+0 HETATM 68 N UNK 0 28.253 -10.719 0.000 0.00 0.00 N+0 HETATM 69 C UNK 0 29.596 -9.964 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 29.614 -8.425 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 49.572 -12.509 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 16.436 -20.610 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 16.436 -22.150 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 15.102 -19.840 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 15.102 -22.920 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 13.769 -20.610 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 13.769 -22.150 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 15.058 -24.249 0.000 0.00 0.00 O+0 HETATM 79 N UNK 0 12.435 -22.920 0.000 0.00 0.00 N+0 HETATM 80 C UNK 0 12.435 -24.967 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 14.207 -25.990 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 10.663 -25.990 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 17.770 -21.380 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 19.103 -20.610 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 17.770 -22.920 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 30.928 -10.736 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 32.263 -9.968 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 33.596 -10.740 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 34.931 -9.971 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 36.263 -10.743 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 37.598 -9.975 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 38.931 -10.746 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 40.265 -9.978 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 41.598 -10.750 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 42.933 -9.981 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 44.265 -10.753 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 45.600 -9.985 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 46.933 -10.756 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 48.267 -9.988 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 49.600 -10.760 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 50.935 -9.992 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 52.267 -10.763 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 53.602 -9.995 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 54.935 -10.767 0.000 0.00 0.00 C+0 CONECT 1 2 3 16 21 CONECT 2 1 4 CONECT 3 1 5 CONECT 4 2 6 7 CONECT 5 3 6 9 CONECT 6 4 5 8 CONECT 7 4 CONECT 8 6 13 CONECT 9 5 10 25 CONECT 10 9 11 26 CONECT 11 10 12 CONECT 12 11 CONECT 13 8 14 15 CONECT 14 13 CONECT 15 13 CONECT 16 17 18 1 CONECT 17 16 CONECT 18 16 CONECT 19 20 24 76 CONECT 20 19 21 22 CONECT 21 20 1 CONECT 22 20 23 CONECT 23 22 CONECT 24 19 CONECT 25 9 CONECT 26 10 CONECT 27 28 29 46 CONECT 28 27 30 49 CONECT 29 27 31 CONECT 30 28 32 45 CONECT 31 29 32 47 CONECT 32 30 31 44 CONECT 33 34 35 44 CONECT 34 33 36 43 CONECT 35 33 37 CONECT 36 34 38 39 CONECT 37 35 38 41 CONECT 38 36 37 40 CONECT 39 36 72 CONECT 40 38 CONECT 41 37 42 CONECT 42 41 CONECT 43 34 CONECT 44 33 32 CONECT 45 30 CONECT 46 27 50 CONECT 47 31 48 CONECT 48 47 CONECT 49 28 CONECT 50 46 51 CONECT 51 50 52 68 CONECT 52 51 53 67 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 71 CONECT 67 52 CONECT 68 51 69 CONECT 69 70 68 86 CONECT 70 69 CONECT 71 66 CONECT 72 73 74 39 83 CONECT 73 72 75 CONECT 74 72 76 CONECT 75 73 77 78 CONECT 76 74 77 19 CONECT 77 75 76 79 CONECT 78 75 CONECT 79 77 80 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 CONECT 83 84 85 72 CONECT 84 83 CONECT 85 83 CONECT 86 69 87 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 91 CONECT 91 90 92 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 103 MASTER 0 0 0 0 0 0 0 0 104 0 214 0 END 3D PDB for HMDB0004915 (Ganglioside GD3 (d18:1/20:0))COMPND HMDB0004915 HETATM 1 C1 UNL 1 -5.310 -7.525 4.139 1.00 0.00 C HETATM 2 C2 UNL 1 -5.156 -6.737 5.422 1.00 0.00 C HETATM 3 C3 UNL 1 -5.923 -5.441 5.375 1.00 0.00 C HETATM 4 C4 UNL 1 -5.418 -4.576 4.243 1.00 0.00 C HETATM 5 C5 UNL 1 -6.135 -3.276 4.150 1.00 0.00 C HETATM 6 C6 UNL 1 -7.591 -3.230 3.954 1.00 0.00 C HETATM 7 C7 UNL 1 -8.233 -3.766 2.755 1.00 0.00 C HETATM 8 C8 UNL 1 -8.171 -5.223 2.469 1.00 0.00 C HETATM 9 C9 UNL 1 -8.915 -5.542 1.163 1.00 0.00 C HETATM 10 C10 UNL 1 -8.896 -6.981 0.843 1.00 0.00 C HETATM 11 C11 UNL 1 -7.532 -7.580 0.684 1.00 0.00 C HETATM 12 C12 UNL 1 -6.807 -6.829 -0.431 1.00 0.00 C HETATM 13 C13 UNL 1 -5.421 -7.408 -0.630 1.00 0.00 C HETATM 14 C14 UNL 1 -4.735 -6.642 -1.697 1.00 0.00 C HETATM 15 C15 UNL 1 -3.586 -5.983 -1.484 1.00 0.00 C HETATM 16 C16 UNL 1 -2.920 -5.220 -2.589 1.00 0.00 C HETATM 17 O1 UNL 1 -3.658 -5.355 -3.765 1.00 0.00 O HETATM 18 C17 UNL 1 -2.761 -3.801 -2.175 1.00 0.00 C HETATM 19 C18 UNL 1 -2.427 -2.848 -3.255 1.00 0.00 C HETATM 20 O2 UNL 1 -1.210 -2.813 -3.803 1.00 0.00 O HETATM 21 C19 UNL 1 -0.130 -2.418 -3.034 1.00 0.00 C HETATM 22 O3 UNL 1 0.456 -1.294 -3.641 1.00 0.00 O HETATM 23 C20 UNL 1 1.490 -0.765 -2.962 1.00 0.00 C HETATM 24 C21 UNL 1 2.324 0.011 -3.996 1.00 0.00 C HETATM 25 O4 UNL 1 2.770 -0.810 -4.997 1.00 0.00 O HETATM 26 C22 UNL 1 2.319 -1.644 -2.101 1.00 0.00 C HETATM 27 O5 UNL 1 2.110 -1.359 -0.769 1.00 0.00 O HETATM 28 C23 UNL 1 3.323 -0.999 -0.117 1.00 0.00 C HETATM 29 O6 UNL 1 3.520 -1.791 0.955 1.00 0.00 O HETATM 30 C24 UNL 1 4.403 -1.451 1.904 1.00 0.00 C HETATM 31 C25 UNL 1 3.942 -2.167 3.201 1.00 0.00 C HETATM 32 O7 UNL 1 3.913 -3.539 3.037 1.00 0.00 O HETATM 33 C26 UNL 1 4.420 0.007 2.279 1.00 0.00 C HETATM 34 O8 UNL 1 3.138 0.337 2.782 1.00 0.00 O HETATM 35 C27 UNL 1 4.591 0.798 0.974 1.00 0.00 C HETATM 36 O9 UNL 1 4.751 2.110 1.171 1.00 0.00 O HETATM 37 C28 UNL 1 5.801 2.782 0.624 1.00 0.00 C HETATM 38 C29 UNL 1 7.088 2.192 1.080 1.00 0.00 C HETATM 39 O10 UNL 1 7.125 1.261 1.877 1.00 0.00 O HETATM 40 O11 UNL 1 8.309 2.683 0.612 1.00 0.00 O HETATM 41 C30 UNL 1 5.866 4.211 1.194 1.00 0.00 C HETATM 42 C31 UNL 1 5.019 5.214 0.507 1.00 0.00 C HETATM 43 O12 UNL 1 4.036 5.637 1.439 1.00 0.00 O HETATM 44 C32 UNL 1 4.234 4.474 -0.553 1.00 0.00 C HETATM 45 N1 UNL 1 3.310 5.219 -1.310 1.00 0.00 N HETATM 46 C33 UNL 1 1.901 4.982 -1.120 1.00 0.00 C HETATM 47 C34 UNL 1 0.924 5.767 -1.930 1.00 0.00 C HETATM 48 O13 UNL 1 1.430 4.165 -0.325 1.00 0.00 O HETATM 49 C35 UNL 1 5.270 3.789 -1.429 1.00 0.00 C HETATM 50 C36 UNL 1 6.262 4.766 -1.913 1.00 0.00 C HETATM 51 O14 UNL 1 5.692 5.933 -2.493 1.00 0.00 O HETATM 52 C37 UNL 1 7.300 4.248 -2.898 1.00 0.00 C HETATM 53 C38 UNL 1 8.326 5.432 -2.880 1.00 0.00 C HETATM 54 O15 UNL 1 7.720 6.584 -3.364 1.00 0.00 O HETATM 55 O16 UNL 1 7.855 3.112 -2.487 1.00 0.00 O HETATM 56 C39 UNL 1 7.844 1.985 -3.219 1.00 0.00 C HETATM 57 C40 UNL 1 8.651 2.134 -4.450 1.00 0.00 C HETATM 58 O17 UNL 1 8.523 1.330 -5.442 1.00 0.00 O HETATM 59 O18 UNL 1 9.598 3.117 -4.650 1.00 0.00 O HETATM 60 C41 UNL 1 6.557 1.358 -3.651 1.00 0.00 C HETATM 61 C42 UNL 1 6.756 -0.063 -4.125 1.00 0.00 C HETATM 62 O19 UNL 1 5.588 -0.813 -3.811 1.00 0.00 O HETATM 63 C43 UNL 1 7.893 -0.822 -3.595 1.00 0.00 C HETATM 64 N2 UNL 1 8.317 -1.805 -4.591 1.00 0.00 N HETATM 65 C44 UNL 1 8.237 -3.184 -4.297 1.00 0.00 C HETATM 66 C45 UNL 1 8.653 -4.216 -5.279 1.00 0.00 C HETATM 67 O20 UNL 1 7.805 -3.594 -3.182 1.00 0.00 O HETATM 68 C46 UNL 1 9.021 0.015 -3.121 1.00 0.00 C HETATM 69 C47 UNL 1 10.013 -0.816 -2.290 1.00 0.00 C HETATM 70 O21 UNL 1 10.503 -1.877 -3.070 1.00 0.00 O HETATM 71 C48 UNL 1 9.453 -1.291 -0.999 1.00 0.00 C HETATM 72 O22 UNL 1 8.963 -0.198 -0.274 1.00 0.00 O HETATM 73 C49 UNL 1 10.630 -1.844 -0.189 1.00 0.00 C HETATM 74 O23 UNL 1 11.618 -0.873 -0.031 1.00 0.00 O HETATM 75 O24 UNL 1 8.552 1.060 -2.396 1.00 0.00 O HETATM 76 O25 UNL 1 5.887 2.757 -0.765 1.00 0.00 O HETATM 77 C50 UNL 1 3.281 0.450 0.253 1.00 0.00 C HETATM 78 O26 UNL 1 3.035 1.270 -0.837 1.00 0.00 O HETATM 79 C51 UNL 1 2.103 -3.116 -2.326 1.00 0.00 C HETATM 80 O27 UNL 1 3.210 -3.697 -2.996 1.00 0.00 O HETATM 81 C52 UNL 1 0.910 -3.503 -3.110 1.00 0.00 C HETATM 82 O28 UNL 1 1.270 -3.691 -4.465 1.00 0.00 O HETATM 83 N3 UNL 1 -1.986 -3.726 -0.957 1.00 0.00 N HETATM 84 C53 UNL 1 -2.372 -2.903 0.121 1.00 0.00 C HETATM 85 O29 UNL 1 -3.415 -2.198 -0.069 1.00 0.00 O HETATM 86 C54 UNL 1 -1.701 -2.784 1.420 1.00 0.00 C HETATM 87 C55 UNL 1 -2.231 -1.575 2.128 1.00 0.00 C HETATM 88 C56 UNL 1 -1.807 -1.385 3.548 1.00 0.00 C HETATM 89 C57 UNL 1 -2.438 -0.074 4.040 1.00 0.00 C HETATM 90 C58 UNL 1 -1.809 1.144 3.432 1.00 0.00 C HETATM 91 C59 UNL 1 -2.689 2.323 3.814 1.00 0.00 C HETATM 92 C60 UNL 1 -2.152 3.661 3.476 1.00 0.00 C HETATM 93 C61 UNL 1 -3.335 4.658 3.667 1.00 0.00 C HETATM 94 C62 UNL 1 -4.224 4.370 2.496 1.00 0.00 C HETATM 95 C63 UNL 1 -5.530 5.147 2.521 1.00 0.00 C HETATM 96 C64 UNL 1 -6.238 4.869 1.200 1.00 0.00 C HETATM 97 C65 UNL 1 -7.595 5.440 1.076 1.00 0.00 C HETATM 98 C66 UNL 1 -8.092 5.176 -0.360 1.00 0.00 C HETATM 99 C67 UNL 1 -8.008 3.742 -0.684 1.00 0.00 C HETATM 100 C68 UNL 1 -8.815 2.826 0.197 1.00 0.00 C HETATM 101 C69 UNL 1 -8.569 1.386 -0.249 1.00 0.00 C HETATM 102 C70 UNL 1 -9.327 0.372 0.551 1.00 0.00 C HETATM 103 C71 UNL 1 -10.818 0.540 0.482 1.00 0.00 C HETATM 104 C72 UNL 1 -11.519 -0.538 1.306 1.00 0.00 C HETATM 105 H1 UNL 1 -4.769 -7.066 3.289 1.00 0.00 H HETATM 106 H2 UNL 1 -4.844 -8.547 4.238 1.00 0.00 H HETATM 107 H3 UNL 1 -6.384 -7.726 3.924 1.00 0.00 H HETATM 108 H4 UNL 1 -5.446 -7.342 6.302 1.00 0.00 H HETATM 109 H5 UNL 1 -4.067 -6.516 5.524 1.00 0.00 H HETATM 110 H6 UNL 1 -5.763 -4.933 6.357 1.00 0.00 H HETATM 111 H7 UNL 1 -6.998 -5.639 5.295 1.00 0.00 H HETATM 112 H8 UNL 1 -5.306 -5.106 3.314 1.00 0.00 H HETATM 113 H9 UNL 1 -4.328 -4.340 4.547 1.00 0.00 H HETATM 114 H10 UNL 1 -5.606 -2.583 3.406 1.00 0.00 H HETATM 115 H11 UNL 1 -5.925 -2.732 5.139 1.00 0.00 H HETATM 116 H12 UNL 1 -7.899 -2.141 4.139 1.00 0.00 H HETATM 117 H13 UNL 1 -8.040 -3.713 4.906 1.00 0.00 H HETATM 118 H14 UNL 1 -9.316 -3.394 2.704 1.00 0.00 H HETATM 119 H15 UNL 1 -7.769 -3.238 1.849 1.00 0.00 H HETATM 120 H16 UNL 1 -7.186 -5.654 2.374 1.00 0.00 H HETATM 121 H17 UNL 1 -8.788 -5.757 3.257 1.00 0.00 H HETATM 122 H18 UNL 1 -8.525 -4.884 0.366 1.00 0.00 H HETATM 123 H19 UNL 1 -9.971 -5.206 1.357 1.00 0.00 H HETATM 124 H20 UNL 1 -9.516 -7.553 1.585 1.00 0.00 H HETATM 125 H21 UNL 1 -9.400 -7.094 -0.169 1.00 0.00 H HETATM 126 H22 UNL 1 -7.590 -8.670 0.444 1.00 0.00 H HETATM 127 H23 UNL 1 -6.967 -7.481 1.624 1.00 0.00 H HETATM 128 H24 UNL 1 -6.742 -5.783 -0.127 1.00 0.00 H HETATM 129 H25 UNL 1 -7.374 -6.907 -1.374 1.00 0.00 H HETATM 130 H26 UNL 1 -5.566 -8.448 -1.029 1.00 0.00 H HETATM 131 H27 UNL 1 -4.837 -7.453 0.300 1.00 0.00 H HETATM 132 H28 UNL 1 -5.149 -6.590 -2.691 1.00 0.00 H HETATM 133 H29 UNL 1 -3.184 -6.044 -0.481 1.00 0.00 H HETATM 134 H30 UNL 1 -1.922 -5.695 -2.773 1.00 0.00 H HETATM 135 H31 UNL 1 -3.174 -5.923 -4.419 1.00 0.00 H HETATM 136 H32 UNL 1 -3.830 -3.462 -1.848 1.00 0.00 H HETATM 137 H33 UNL 1 -3.167 -3.045 -4.090 1.00 0.00 H HETATM 138 H34 UNL 1 -2.650 -1.816 -2.837 1.00 0.00 H HETATM 139 H35 UNL 1 -0.333 -2.180 -1.995 1.00 0.00 H HETATM 140 H36 UNL 1 1.062 0.069 -2.322 1.00 0.00 H HETATM 141 H37 UNL 1 1.730 0.870 -4.389 1.00 0.00 H HETATM 142 H38 UNL 1 3.184 0.435 -3.454 1.00 0.00 H HETATM 143 H39 UNL 1 3.347 -0.342 -5.650 1.00 0.00 H HETATM 144 H40 UNL 1 3.391 -1.459 -2.315 1.00 0.00 H HETATM 145 H41 UNL 1 4.122 -1.113 -0.857 1.00 0.00 H HETATM 146 H42 UNL 1 5.430 -1.832 1.752 1.00 0.00 H HETATM 147 H43 UNL 1 4.666 -1.879 3.989 1.00 0.00 H HETATM 148 H44 UNL 1 2.952 -1.753 3.501 1.00 0.00 H HETATM 149 H45 UNL 1 3.535 -3.738 2.139 1.00 0.00 H HETATM 150 H46 UNL 1 5.128 0.188 3.052 1.00 0.00 H HETATM 151 H47 UNL 1 3.172 0.680 3.686 1.00 0.00 H HETATM 152 H48 UNL 1 5.375 0.298 0.388 1.00 0.00 H HETATM 153 H49 UNL 1 8.838 3.241 1.263 1.00 0.00 H HETATM 154 H50 UNL 1 5.607 4.089 2.284 1.00 0.00 H HETATM 155 H51 UNL 1 6.917 4.536 1.200 1.00 0.00 H HETATM 156 H52 UNL 1 5.543 6.113 0.129 1.00 0.00 H HETATM 157 H53 UNL 1 4.383 6.303 2.049 1.00 0.00 H HETATM 158 H54 UNL 1 3.649 3.719 0.034 1.00 0.00 H HETATM 159 H55 UNL 1 3.569 5.935 -1.997 1.00 0.00 H HETATM 160 H56 UNL 1 0.122 5.087 -2.340 1.00 0.00 H HETATM 161 H57 UNL 1 1.453 6.259 -2.762 1.00 0.00 H HETATM 162 H58 UNL 1 0.391 6.534 -1.371 1.00 0.00 H HETATM 163 H59 UNL 1 4.698 3.338 -2.296 1.00 0.00 H HETATM 164 H60 UNL 1 6.877 5.133 -1.030 1.00 0.00 H HETATM 165 H61 UNL 1 5.545 5.719 -3.437 1.00 0.00 H HETATM 166 H62 UNL 1 6.795 4.251 -3.884 1.00 0.00 H HETATM 167 H63 UNL 1 9.300 5.191 -3.243 1.00 0.00 H HETATM 168 H64 UNL 1 8.489 5.680 -1.771 1.00 0.00 H HETATM 169 H65 UNL 1 8.381 7.175 -3.836 1.00 0.00 H HETATM 170 H66 UNL 1 10.554 2.969 -4.322 1.00 0.00 H HETATM 171 H67 UNL 1 5.750 1.324 -2.927 1.00 0.00 H HETATM 172 H68 UNL 1 6.175 1.921 -4.531 1.00 0.00 H HETATM 173 H69 UNL 1 6.775 -0.129 -5.257 1.00 0.00 H HETATM 174 H70 UNL 1 5.708 -1.754 -4.008 1.00 0.00 H HETATM 175 H71 UNL 1 7.546 -1.406 -2.685 1.00 0.00 H HETATM 176 H72 UNL 1 8.667 -1.458 -5.495 1.00 0.00 H HETATM 177 H73 UNL 1 8.011 -4.047 -6.182 1.00 0.00 H HETATM 178 H74 UNL 1 9.725 -4.113 -5.545 1.00 0.00 H HETATM 179 H75 UNL 1 8.458 -5.241 -4.937 1.00 0.00 H HETATM 180 H76 UNL 1 9.660 0.299 -4.010 1.00 0.00 H HETATM 181 H77 UNL 1 10.870 -0.144 -2.091 1.00 0.00 H HETATM 182 H78 UNL 1 10.942 -1.463 -3.856 1.00 0.00 H HETATM 183 H79 UNL 1 8.696 -2.070 -1.079 1.00 0.00 H HETATM 184 H80 UNL 1 7.976 -0.286 -0.144 1.00 0.00 H HETATM 185 H81 UNL 1 11.035 -2.751 -0.702 1.00 0.00 H HETATM 186 H82 UNL 1 10.250 -2.134 0.803 1.00 0.00 H HETATM 187 H83 UNL 1 11.692 -0.619 0.942 1.00 0.00 H HETATM 188 H84 UNL 1 2.475 0.590 1.012 1.00 0.00 H HETATM 189 H85 UNL 1 2.068 1.552 -0.768 1.00 0.00 H HETATM 190 H86 UNL 1 2.061 -3.637 -1.339 1.00 0.00 H HETATM 191 H87 UNL 1 3.844 -4.100 -2.375 1.00 0.00 H HETATM 192 H88 UNL 1 0.498 -4.478 -2.761 1.00 0.00 H HETATM 193 H89 UNL 1 0.504 -3.622 -5.078 1.00 0.00 H HETATM 194 H90 UNL 1 -1.105 -4.303 -0.862 1.00 0.00 H HETATM 195 H91 UNL 1 -0.606 -2.711 1.369 1.00 0.00 H HETATM 196 H92 UNL 1 -1.930 -3.718 1.983 1.00 0.00 H HETATM 197 H93 UNL 1 -1.979 -0.667 1.522 1.00 0.00 H HETATM 198 H94 UNL 1 -3.365 -1.609 2.125 1.00 0.00 H HETATM 199 H95 UNL 1 -2.225 -2.180 4.177 1.00 0.00 H HETATM 200 H96 UNL 1 -0.714 -1.336 3.688 1.00 0.00 H HETATM 201 H97 UNL 1 -3.503 -0.140 3.786 1.00 0.00 H HETATM 202 H98 UNL 1 -2.334 -0.067 5.141 1.00 0.00 H HETATM 203 H99 UNL 1 -0.774 1.307 3.823 1.00 0.00 H HETATM 204 HA0 UNL 1 -1.703 1.103 2.341 1.00 0.00 H HETATM 205 HA1 UNL 1 -2.808 2.311 4.962 1.00 0.00 H HETATM 206 HA2 UNL 1 -3.704 2.100 3.469 1.00 0.00 H HETATM 207 HA3 UNL 1 -1.737 3.757 2.456 1.00 0.00 H HETATM 208 HA4 UNL 1 -1.372 3.969 4.193 1.00 0.00 H HETATM 209 HA5 UNL 1 -2.953 5.687 3.675 1.00 0.00 H HETATM 210 HA6 UNL 1 -3.804 4.378 4.614 1.00 0.00 H HETATM 211 HA7 UNL 1 -4.399 3.308 2.273 1.00 0.00 H HETATM 212 HA8 UNL 1 -3.608 4.724 1.590 1.00 0.00 H HETATM 213 HA9 UNL 1 -5.290 6.223 2.553 1.00 0.00 H HETATM 214 HB0 UNL 1 -6.187 4.874 3.340 1.00 0.00 H HETATM 215 HB1 UNL 1 -6.257 3.771 1.003 1.00 0.00 H HETATM 216 HB2 UNL 1 -5.558 5.294 0.413 1.00 0.00 H HETATM 217 HB3 UNL 1 -7.575 6.554 1.162 1.00 0.00 H HETATM 218 HB4 UNL 1 -8.347 5.011 1.749 1.00 0.00 H HETATM 219 HB5 UNL 1 -7.392 5.777 -1.002 1.00 0.00 H HETATM 220 HB6 UNL 1 -9.109 5.599 -0.461 1.00 0.00 H HETATM 221 HB7 UNL 1 -6.943 3.382 -0.817 1.00 0.00 H HETATM 222 HB8 UNL 1 -8.445 3.604 -1.724 1.00 0.00 H HETATM 223 HB9 UNL 1 -9.889 3.013 0.085 1.00 0.00 H HETATM 224 HC0 UNL 1 -8.502 2.981 1.246 1.00 0.00 H HETATM 225 HC1 UNL 1 -8.786 1.288 -1.335 1.00 0.00 H HETATM 226 HC2 UNL 1 -7.473 1.202 -0.120 1.00 0.00 H HETATM 227 HC3 UNL 1 -9.026 0.374 1.622 1.00 0.00 H HETATM 228 HC4 UNL 1 -9.103 -0.648 0.131 1.00 0.00 H HETATM 229 HC5 UNL 1 -11.095 1.535 0.834 1.00 0.00 H HETATM 230 HC6 UNL 1 -11.184 0.429 -0.581 1.00 0.00 H HETATM 231 HC7 UNL 1 -12.581 -0.247 1.520 1.00 0.00 H HETATM 232 HC8 UNL 1 -10.988 -0.736 2.254 1.00 0.00 H HETATM 233 HC9 UNL 1 -11.536 -1.481 0.717 1.00 0.00 H CONECT 1 2 105 106 107 CONECT 2 3 108 109 CONECT 3 4 110 111 CONECT 4 5 112 113 CONECT 5 6 114 115 CONECT 6 7 116 117 CONECT 7 8 118 119 CONECT 8 9 120 121 CONECT 9 10 122 123 CONECT 10 11 124 125 CONECT 11 12 126 127 CONECT 12 13 128 129 CONECT 13 14 130 131 CONECT 14 15 15 132 CONECT 15 16 133 CONECT 16 17 18 134 CONECT 17 135 CONECT 18 19 83 136 CONECT 19 20 137 138 CONECT 20 21 CONECT 21 22 81 139 CONECT 22 23 CONECT 23 24 26 140 CONECT 24 25 141 142 CONECT 25 143 CONECT 26 27 79 144 CONECT 27 28 CONECT 28 29 77 145 CONECT 29 30 CONECT 30 31 33 146 CONECT 31 32 147 148 CONECT 32 149 CONECT 33 34 35 150 CONECT 34 151 CONECT 35 36 77 152 CONECT 36 37 CONECT 37 38 41 76 CONECT 38 39 39 40 CONECT 40 153 CONECT 41 42 154 155 CONECT 42 43 44 156 CONECT 43 157 CONECT 44 45 49 158 CONECT 45 46 159 CONECT 46 47 48 48 CONECT 47 160 161 162 CONECT 49 50 76 163 CONECT 50 51 52 164 CONECT 51 165 CONECT 52 53 55 166 CONECT 53 54 167 168 CONECT 54 169 CONECT 55 56 CONECT 56 57 60 75 CONECT 57 58 58 59 CONECT 59 170 CONECT 60 61 171 172 CONECT 61 62 63 173 CONECT 62 174 CONECT 63 64 68 175 CONECT 64 65 176 CONECT 65 66 67 67 CONECT 66 177 178 179 CONECT 68 69 75 180 CONECT 69 70 71 181 CONECT 70 182 CONECT 71 72 73 183 CONECT 72 184 CONECT 73 74 185 186 CONECT 74 187 CONECT 77 78 188 CONECT 78 189 CONECT 79 80 81 190 CONECT 80 191 CONECT 81 82 192 CONECT 82 193 CONECT 83 84 194 CONECT 84 85 85 86 CONECT 86 87 195 196 CONECT 87 88 197 198 CONECT 88 89 199 200 CONECT 89 90 201 202 CONECT 90 91 203 204 CONECT 91 92 205 206 CONECT 92 93 207 208 CONECT 93 94 209 210 CONECT 94 95 211 212 CONECT 95 96 213 214 CONECT 96 97 215 216 CONECT 97 98 217 218 CONECT 98 99 219 220 CONECT 99 100 221 222 CONECT 100 101 223 224 CONECT 101 102 225 226 CONECT 102 103 227 228 CONECT 103 104 229 230 CONECT 104 231 232 233 END SMILES for HMDB0004915 (Ganglioside GD3 (d18:1/20:0))CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC INCHI for HMDB0004915 (Ganglioside GD3 (d18:1/20:0))InChI=1S/C72H129N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(86)75-46(47(82)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-97-67-61(91)60(90)63(53(42-79)99-67)100-68-62(92)66(58(88)51(40-77)98-68)104-72(70(95)96)38-49(84)56(74-45(4)81)65(103-72)59(89)52(41-78)101-71(69(93)94)37-48(83)55(73-44(3)80)64(102-71)57(87)50(85)39-76/h33,35,46-53,55-68,76-79,82-85,87-92H,5-32,34,36-43H2,1-4H3,(H,73,80)(H,74,81)(H,75,86)(H,93,94)(H,95,96)/b35-33+/t46-,47+,48-,49-,50+,51+,52+,53+,55+,56+,57+,58-,59+,60+,61?,62+,63+,64?,65?,66-,67+,68-,71+,72-/m0/s1 3D Structure for HMDB0004915 (Ganglioside GD3 (d18:1/20:0)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C72H129N3O29 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1500.7974 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1499.871175181 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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]-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-icosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-icosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H129N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(86)75-46(47(82)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-97-67-61(91)60(90)63(53(42-79)99-67)100-68-62(92)66(58(88)51(40-77)98-68)104-72(70(95)96)38-49(84)56(74-45(4)81)65(103-72)59(89)52(41-78)101-71(69(93)94)37-48(83)55(73-44(3)80)64(102-71)57(87)50(85)39-76/h33,35,46-53,55-68,76-79,82-85,87-92H,5-32,34,36-43H2,1-4H3,(H,73,80)(H,74,81)(H,75,86)(H,93,94)(H,95,96)/b35-33+/t46-,47+,48-,49-,50+,51+,52+,53+,55+,56+,57+,58-,59+,60+,61?,62+,63+,64?,65?,66-,67+,68-,71+,72-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YAUKCYAJCXBWAS-HCCOYYCQSA-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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations |
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| 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 | FDB023506 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 16744914 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C06133 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | 7171 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 20057325 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 43 proteins in total.
Enzymes
- General function:
- Involved in sialyltransferase activity
- Specific function:
- Involved in the production of gangliosides GD3 and GT3 from GM3; gangliosides are a subfamily of complex glycosphinglolipds that contain one or more residues of sialic acid.
- Gene Name:
- ST8SIA1
- Uniprot ID:
- Q92185
- Molecular weight:
- 40518.655
- 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 transferase activity, transferring hexosyl groups
- Specific function:
- Involved in the biosynthesis of gangliosides GM2, GD2 and GA2.
- Gene Name:
- B4GALNT1
- Uniprot ID:
- Q00973
- Molecular weight:
- 58881.78
- 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
Only showing the first 10 proteins. There are 43 proteins in total.