alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/22:0) (CHEBI:84683)

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CHEBI:84683 - α-Neu5Ac-(2→3)-β-D-Gal-(1→3)-β-D-GalNAc-(1→4)-[α-Neu5Ac-(2→8)-α-Neu5Ac-(2→8)-α-Neu5Ac-(2→3)]-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/22:0)

ChEBI ID	CHEBI:84683
ChEBI Name	α-Neu5Ac-(2→3)-β-D-Gal-(1→3)-β-D-GalNAc-(1→4)-[α-Neu5Ac-(2→8)-α-Neu5Ac-(2→8)-α-Neu5Ac-(2→3)]-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/22:0)
Stars
ASCII Name	alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/22:0)
Definition	A sialopentaosylceramide consisting of a α-Neu5Ac-(2→3)-β-D-Gal-(1→3)-β-D-GalNAc-(1→4)-[α-Neu5Ac-(2→8)-α-Neu5Ac-(2→8)-α-Neu5Ac-(2→3)]-β-D-Gal-(1→4)-β-D-Glucosyl unit attached to the Cer(d18:1/22:0).
Last Modified	2 July 2015
Submitter	namrata
Downloads	Molfile

Formula	C110H190N6O55
Net Charge	0
Average Mass	2476.717
Monoisotopic Mass	2475.22550
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](CO)O[C@@H](O[C@@H]4[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@]([H])([C@H](O[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@]([H])([C@H](O[C@]7(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@]([H])([C@H](O)[C@H](O)CO)O7)[C@H](O)CO)O6)[C@H](O)CO)O5)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)O[C@@H]5CO)O[C@@H]4CO)[C@@H]3NC(C)=O)[C@@H]2O)(C(=O)O)C[C@H](O)[C@H]1NC(C)=O
InChI	InChI=1S/C110H190N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-74(139)116-60(61(130)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)54-156-100-85(145)84(144)90(72(52-123)159-100)161-102-87(147)98(91(73(53-124)160-102)162-99-79(115-59(7)129)92(82(142)70(50-121)157-99)163-101-86(146)97(83(143)71(51-122)158-101)170-109(105(152)153)43-63(132)76(112-56(4)126)94(167-109)81(141)67(136)47-118)171-110(106(154)155)45-65(134)78(114-58(6)128)96(169-110)89(69(138)49-120)165-108(104(150)151)44-64(133)77(113-57(5)127)95(168-108)88(68(137)48-119)164-107(103(148)149)42-62(131)75(111-55(3)125)93(166-107)80(140)66(135)46-117/h38,40,60-73,75-102,117-124,130-138,140-147H,8-37,39,41-54H2,1-7H3,(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,139)(H,148,149)(H,150,151)(H,152,153)(H,154,155)/b40-38+/t60-,61+,62-,63-,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,75+,76+,77+,78+,79+,80+,81+,82-,83-,84+,85+,86+,87+,88+,89+,90+,91-,92+,93+,94+,95+,96+,97-,98+,99-,100+,101-,102-,107+,108+,109-,110-/m0/s1
InChIKey	PWYVYIOONOENHF-RNFKGFJSSA-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→3)-β-D-GalNAc-(1→4)-[α-Neu5Ac-(2→8)-α-Neu5Ac-(2→8)-α-Neu5Ac-(2→3)]-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/22:0) (CHEBI:84683) has functional parent docosanoic acid (CHEBI:28941)
	α-Neu5Ac-(2→3)-β-D-Gal-(1→3)-β-D-GalNAc-(1→4)-[α-Neu5Ac-(2→8)-α-Neu5Ac-(2→8)-α-Neu5Ac-(2→3)]-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/22:0) (CHEBI:84683) has role mouse metabolite (CHEBI:75771)
	α-Neu5Ac-(2→3)-β-D-Gal-(1→3)-β-D-GalNAc-(1→4)-[α-Neu5Ac-(2→8)-α-Neu5Ac-(2→8)-α-Neu5Ac-(2→3)]-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/22:0) (CHEBI:84683) is a sialopentaosylceramide (CHEBI:36542)

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

IUPAC Name

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

Synonym	Source
GQ1-d18:1/22:0	ChEBI

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