beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer(d18:1/18:0) (CHEBI:84685)

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CHEBI:84685 - β-GalNAc-(1→4)-[α-Neu5Ac-(2→8)-α-Neu5Ac-(2→8)-α-Neu5Ac-(2→3)]-β-Gal-(1→4)-β-Glc-(1→1')-Cer(d18:1/18:0)

ChEBI ID	CHEBI:84685
ChEBI Name	β-GalNAc-(1→4)-[α-Neu5Ac-(2→8)-α-Neu5Ac-(2→8)-α-Neu5Ac-(2→3)]-β-Gal-(1→4)-β-Glc-(1→1')-Cer(d18:1/18:0)
Stars
ASCII Name	beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer(d18:1/18:0)
Definition	A sialotriaosylceramide consisting of the hexasaccharide β-GalNAc-(1→4)-[α-Neu5Ac-(2→8)-α-Neu5Ac-(2→8)-α-Neu5Ac-(2→3)]-β-Gal-(1→4)-β-Glc attached to the primary hydroxy function of ceramide(d18:1/18:0).
Last Modified	2 July 2015
Submitter	namrata
Downloads	Molfile

Formula	C89H155N5O42
Net Charge	0
Average Mass	1967.212
Monoisotopic Mass	1966.01466
SMILES	[H][C@@]1([C@H](O)[C@H](O)CO)O[C@@](O[C@H](CO)[C@@H](O)[C@]2([H])O[C@@](O[C@H](CO)[C@@H](O)[C@]3([H])O[C@@](O[C@@H]4[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)O[C@@H]5CO)O[C@H](CO)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)(C(=O)O)C[C@H](O)[C@H]3NC(C)=O)(C(=O)O)C[C@H](O)[C@H]2NC(C)=O)(C(=O)O)C[C@H](O)[C@H]1NC(C)=O
InChI	InChI=1S/C89H155N5O42/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-62(110)94-51(52(105)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)46-125-82-73(117)72(116)75(60(44-99)127-82)129-83-74(118)80(76(61(45-100)128-83)130-81-66(93-50(6)104)71(115)68(112)57(41-96)126-81)136-89(86(123)124)39-55(108)65(92-49(5)103)79(135-89)70(114)59(43-98)132-88(85(121)122)38-54(107)64(91-48(4)102)78(134-88)69(113)58(42-97)131-87(84(119)120)37-53(106)63(90-47(3)101)77(133-87)67(111)56(109)40-95/h33,35,51-61,63-83,95-100,105-109,111-118H,7-32,34,36-46H2,1-6H3,(H,90,101)(H,91,102)(H,92,103)(H,93,104)(H,94,110)(H,119,120)(H,121,122)(H,123,124)/b35-33+/t51-,52+,53-,54-,55-,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67+,68-,69+,70+,71+,72+,73+,74+,75+,76-,77+,78+,79+,80+,81-,82+,83-,87+,88+,89-/m0/s1
InChIKey	GDQJANBJIGKOAY-CGUIXPFHSA-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)
	β-GalNAc-(1→4)-[α-Neu5Ac-(2→8)-α-Neu5Ac-(2→8)-α-Neu5Ac-(2→3)]-β-Gal-(1→4)-β-Glc-(1→1')-Cer(d18:1/18:0) (CHEBI:84685) has functional parent octadecanoic acid (CHEBI:28842)
	β-GalNAc-(1→4)-[α-Neu5Ac-(2→8)-α-Neu5Ac-(2→8)-α-Neu5Ac-(2→3)]-β-Gal-(1→4)-β-Glc-(1→1')-Cer(d18:1/18:0) (CHEBI:84685) has role mouse metabolite (CHEBI:75771)
	β-GalNAc-(1→4)-[α-Neu5Ac-(2→8)-α-Neu5Ac-(2→8)-α-Neu5Ac-(2→3)]-β-Gal-(1→4)-β-Glc-(1→1')-Cer(d18:1/18:0) (CHEBI:84685) is a sialotriaosylceramide (CHEBI:36541)

IUPAC Name
(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl (6R)-5-(acetylamino)-6-[(1S,2R)-2-({(6R)-5-(acetylamino)-6-[(1S,2R)-2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-β-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-β-L-threo-hex-2-ulopyranonosyl-(2→3)-[2-(acetylamino)-2-deoxy-β-D-galactopyranosyl-(1→4)]-β-D-galactopyranosyl-(1→4)-β-D-glucopyranoside

IUPAC Name

(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl (6R)-5-(acetylamino)-6-[(1S,2R)-2-({(6R)-5-(acetylamino)-6-[(1S,2R)-2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-β-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-β-L-threo-hex-2-ulopyranonosyl-(2→3)-[2-(acetylamino)-2-deoxy-β-D-galactopyranosyl-(1→4)]-β-D-galactopyranosyl-(1→4)-β-D-glucopyranoside

Synonym	Source
GT2-d18:1/18:0	ChEBI

Manual Xrefs	Databases
LMSP0601AO02	LIPID MAPS