CHEBI:84987 - α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/22:1(13Z))

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/22:1(13Z))
ChEBI ID CHEBI:84987
ChEBI ASCII Name alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/22:1(13Z))
Definition A sialotriaosylceramide consisting of β-D-GalNAc-(1→4)-[α-Neu5Ac-(2→3)]-β-D-Gal-(1→4)-β-D-Glc attached to the primary hydroxy function of ceramide(d18:1/22:1(13Z)).
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C63H114N2O21
Net Charge 0
Average Mass 1235.58010
Monoisotopic Mass 1234.79141
InChI InChI=1S/C63H114N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(73)65-44(45(70)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-81-60-55(77)54(76)57(49(41-68)83-60)84-61-56(78)59(53(75)48(40-67)82-61)86-63(62(79)80)38-46(71)51(64-43(3)69)58(85-63)52(74)47(72)39-66/h18-19,34,36,44-49,51-61,66-68,70-72,74-78H,4-17,20-33,35,37-42H2,1-3H3,(H,64,69)(H,65,73)(H,79,80)/b19-18-,36-34+/t44-,45+,46-,47+,48+,49+,51+,52+,53-,54+,55+,56+,57+,58+,59-,60+,61-,63-/m0/s1
InChIKey WVVWYQOPRPVQFM-QODCBXQFSA-N
SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[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@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
Metabolite of Species Details
Mus musculus (NCBI:txid10090) See: MetaboLights Study
Roles Classification
Biological Role(s): mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/22:1(13Z)) (CHEBI:84987) has functional parent erucic acid (CHEBI:28792)
α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/22:1(13Z)) (CHEBI:84987) has role mouse metabolite (CHEBI:75771)
α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/22:1(13Z)) (CHEBI:84987) is a sialotriaosylceramide (CHEBI:36541)
IUPAC Name
(2S,3R,4E)-2-[(13Z)-docos-13-enoylamino]-3-hydroxyoctadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl-(2→3)-β-D-galactopyranosyl-(1→4)-β-D-glucopyranoside
Synonyms Sources
Ganglioside GM3 (d18:1/22:1(13Z)) HMDB
GM3-d18:1/22:1 ChEBI
Manual Xref Database
HMDB0011930 HMDB
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Last Modified
02 July 2015