CHEBI:177482 - Ganglioside GM2 (d18:1/12:0)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Ganglioside GM2 (d18:1/12:0)
ChEBI ID CHEBI:177482
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C61H109N3O26
Net Charge 0
Average Mass 1300.538
Monoisotopic Mass 1299.72993
InChI InChI=1S/C61H109N3O26/c1-5-7-9-11-13-15-16-17-18-20-21-23-25-27-38(71)37(64-44(74)28-26-24-22-19-14-12-10-8-6-2)34-83-58-51(79)50(78)53(42(32-67)85-58)87-59-52(80)56(54(43(33-68)86-59)88-57-46(63-36(4)70)49(77)48(76)41(31-66)84-57)90-61(60(81)82)29-39(72)45(62-35(3)69)55(89-61)47(75)40(73)30-65/h25,27,37-43,45-59,65-68,71-73,75-80H,5-24,26,28-34H2,1-4H3,(H,62,69)(H,63,70)(H,64,74)(H,81,82)/b27-25+/t37-,38+,39-,40+,41+,42+,43+,45+,46+,47+,48-,49+,50+,51+,52+,53+,54-,55?,56+,57-,58+,59-,61-/m0/s1
InChIKey UBCMQDIOEUZUPT-XYXKSNPQSA-N
SMILES O([C@H]1[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@H](O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)OC[C@H](NC(=O)CCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)[C@@H]1O)CO)[C@]4(OC([C@H](NC(=O)C)[C@@H](O)C4)[C@H](O)[C@H](O)CO)C(O)=O
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
ChEBI Ontology
Outgoing Ganglioside GM2 (d18:1/12:0) (CHEBI:177482) is a oligoglycosylceramide (CHEBI:36520)
IUPAC Name
(2S,4S,5R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Manual Xrefs Databases
16744922 ChemSpider
C04884 KEGG COMPOUND
CPD-1100 MetaCyc
HMDB0004936 HMDB
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