CHEBI:177701 - Ganglioside GM1 (18:1/9Z-18:1)

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ChEBI Name Ganglioside GM1 (18:1/9Z-18:1)
ChEBI ID CHEBI:177701
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C73H129N3O31
Net Charge 0
Average Mass 1544.825
Monoisotopic Mass 1543.86100
InChI InChI=1S/C73H129N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h19-20,31,33,44-51,53-71,77-81,84-86,88-95H,5-18,21-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b20-19-,33-31-/t44-,45+,46+,47+,48-,49-,50-,51-,53-,54-,55+,56+,57+,58+,59-,60-,61-,62-,63-,64+,65-,66+,67-,68+,69-,70+,71+,73+/m1/s1
InChIKey GKNKBTFUDIUEPH-DAJNGDRVSA-N
SMILES O([C@H]1[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2NC(=O)C)CO)[C@H](O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)OC[C@@H](NC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C\CCCCCCCCCCCCC)[C@@H]1O)CO)[C@]5(O[C@@]([C@H](NC(=O)C)[C@@H](O)C5)([C@@H](O)[C@@H](O)CO)[H])C(O)=O
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
ChEBI Ontology
Outgoing Ganglioside GM1 (18:1/9Z-18:1) (CHEBI:177701) is a ganglioside (CHEBI:28892)
IUPAC Name
(2S,4S,5R,6S)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(Z,2R,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Manual Xrefs Databases
16744871 ChemSpider
C04911 KEGG COMPOUND
CPD-7188 MetaCyc
HMDB0004854 HMDB
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