CHEBI:180863 - Ganglioside GM3 (d18:1/20:0)

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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 GM3 (d18:1/20:0)
ChEBI ID CHEBI:180863
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C61H112N2O21
Net Charge 0
Average Mass 1209.560
Monoisotopic Mass 1208.77576
InChI InChI=1S/C61H112N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(71)63-42(43(68)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-79-58-53(75)52(74)55(47(39-66)81-58)82-59-54(76)57(51(73)46(38-65)80-59)84-61(60(77)78)36-44(69)49(62-41(3)67)56(83-61)50(72)45(70)37-64/h32,34,42-47,49-59,64-66,68-70,72-76H,4-31,33,35-40H2,1-3H3,(H,62,67)(H,63,71)(H,77,78)/b34-32+/t42-,43+,44-,45+,46+,47+,49+,50+,51-,52+,53?,54+,55+,56?,57-,58+,59-,61-/m0/s1
InChIKey SIJZEDYROBAHFV-DSRQLKEMSA-N
SMILES O1[C@](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)CO)O[C@H]3[C@H](O)C(O)[C@@H](O[C@@H]3CO)OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)(C[C@H](O)[C@@H](NC(=O)C)C1[C@H](O)[C@H](O)CO)C(O)=O
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood serum (BTO:0000133). See: MetaboLights Study
ChEBI Ontology
Outgoing Ganglioside GM3 (d18:1/20:0) (CHEBI:180863) is a ganglioside (CHEBI:28892)
IUPAC Name
(2S,4S,5R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,6R)-4,5-dihydroxy-6-[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)octadec-4-enoxy]-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Manual Xrefs Databases
16744863 ChemSpider
C04730 KEGG COMPOUND
CPD-7181 MetaCyc
HMDB0004846 HMDB
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