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CHEBI:90496 - α-Neu5Ac-(2→3)-β-D-Gal-(1→3)-β-D-GalNAc-(1→4)-[α-Neu5Ac-(2→3)]-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/21:0)

ChEBI IDCHEBI:90496
ChEBI Nameα-Neu5Ac-(2→3)-β-D-Gal-(1→3)-β-D-GalNAc-(1→4)-[α-Neu5Ac-(2→3)]-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/21:0)
Stars
ASCII Namealpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/21:0)
DefinitionAn α-NeuNAc-(2→3)-β-D-Gal-(1→3)-β-D-GalNAc-(1→4)-[α-NeuNAc-(2→3)]-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer in which the ceramide N-acyl group is specified as henicosanoyl.
Last Modified4 July 2016
Submittermwilliams
DownloadsMolfile
FormulaC87H154N4O39
Net Charge0
Average Mass1880.178
Monoisotopic Mass1879.01902
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@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)CCCCCCCCCCCCCCCCCCCC)[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
InChIInChI=1S/C87H154N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-38-61(106)91-51(52(101)37-35-33-31-29-27-25-19-17-15-13-11-9-7-2)47-119-81-70(112)69(111)73(59(45-96)122-81)124-83-72(114)79(130-87(85(117)118)40-54(103)63(89-49(4)99)77(128-87)66(108)56(105)42-93)74(60(46-97)123-83)125-80-64(90-50(5)100)75(67(109)57(43-94)120-80)126-82-71(113)78(68(110)58(44-95)121-82)129-86(84(115)116)39-53(102)62(88-48(3)98)76(127-86)65(107)55(104)41-92/h35,37,51-60,62-83,92-97,101-105,107-114H,6-34,36,38-47H2,1-5H3,(H,88,98)(H,89,99)(H,90,100)(H,91,106)(H,115,116)(H,117,118)/b37-35+/t51-,52+,53-,54-,55+,56+,57+,58+,59+,60+,62+,63+,64+,65+,66+,67-,68-,69+,70+,71+,72+,73+,74-,75+,76+,77+,78-,79+,80-,81+,82-,83-,86-,87-/m0/s1
InChIKeyNJGPYAKIHYAYFQ-PTXADQLFSA-N
Species of MetaboliteComponentSourceComments
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→3)]-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer(d18:1/21:0) (CHEBI:90496) is a α-NeuNAc-(2→3)-β-D-Gal-(1→3)-β-D-GalNAc-(1→4)-[α-NeuNAc-(2→3)]-β-D-Gal-(1→4)-β-D-Glc-(1↔1')-Cer (CHEBI:18163)
IUPAC Name 
(2S,3R,4E)-2-(henicosanoylamino)-3-hydroxyoctadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2→3)-[5-acetamido-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2→3)-β-D-galactopyranosyl-(1→3)-2-acetamido-2-deoxy-β-D-galactopyranosyl-(1→4)]-β-D-galactopyranosyl-(1→4)-β-D-glucopyranoside
Synonym  Source
GD1-d18:1/21:0ChEBI