alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0) (CHEBI:84675)

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CHEBI:84675 - α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/18:0)

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ChEBI ID	CHEBI:84675
ChEBI Name	α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/18:0)
Stars
ASCII Name	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/18:0)
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(d18:1/18:0).
Last Modified	5 November 2015
Submitter	namrata
Downloads	Molfile

Formula	C59H108N2O21
Net Charge	0
Average Mass	1181.506
Monoisotopic Mass	1180.74446
SMILES	[H][C@@]1([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)O[C@@H]3CO)[C@@H]2O)(C(=O)O)C[C@H](O)[C@H]1NC(C)=O
InChI	InChI=1S/C59H108N2O21/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(69)61-40(41(66)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-77-56-51(73)50(72)53(45(37-64)79-56)80-57-52(74)55(49(71)44(36-63)78-57)82-59(58(75)76)34-42(67)47(60-39(3)65)54(81-59)48(70)43(68)35-62/h30,32,40-45,47-57,62-64,66-68,70-74H,4-29,31,33-38H2,1-3H3,(H,60,65)(H,61,69)(H,75,76)/b32-30+/t40-,41+,42-,43+,44+,45+,47+,48+,49-,50+,51+,52+,53+,54+,55-,56+,57-,59-/m0/s1
InChIKey	UIKPUUZBQYTDRX-YRRBDHRDSA-N

Species of Metabolite	Component	Source	Comments
Mus musculus (ncbitaxon:10090)	-	MetaboLights (MTBLS143)

Roles Classification

Biological Role:

mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).

ChEBI Ontology

Outgoing Relation(s)
	α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/18:0) (CHEBI:84675) has functional parent octadecanoic acid (CHEBI:28842)
	α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/18:0) (CHEBI:84675) has role mouse metabolite (CHEBI:75771)
	α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/18:0) (CHEBI:84675) is a sialotriaosylceramide (CHEBI:36541)
	α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/18:0) (CHEBI:84675) is conjugate acid of α-Neu5Ac-(2→3)-β-Gal-(1→4)-β-Glc-(1↔1')-Cer(d18:1/18:0)(1−) (CHEBI:88235)
Incoming Relation(s)
Incoming Relation(s)	α-Neu5Ac-(2→3)-β-Gal-(1→4)-β-Glc-(1↔1')-Cer(d18:1/18:0)(1−) (CHEBI:88235) is conjugate base of α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/18:0) (CHEBI:84675)

IUPAC Name
(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-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

Synonym	Source
GM3-d18:1/18:0	ChEBI

Manual Xrefs	Databases
LMSP0601AJ02	LIPID MAPS