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CHEBI:90240 - α-Neu5Ac-(2→8)-α-Neu5Ac-(2→3)-β-Gal-(1→4)-β-Glc-(1↔1')-Cer(d18:1/18:0)

ChEBI IDCHEBI:90240
ChEBI Nameα-Neu5Ac-(2→8)-α-Neu5Ac-(2→3)-β-Gal-(1→4)-β-Glc-(1↔1')-Cer(d18:1/18:0)
Stars
ASCII Namealpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)
DefinitionAn α-Neu5Ac-(2→8)-α-Neu5Ac-(2→3)-β-Gal-(1→4)-β-Glc-(1↔1')-Cer in which the ceramide N-acyl group is specified as octadecanoyl.
Last Modified5 November 2015
SubmitterSteve
DownloadsMolfile
FormulaC70H125N3O29
Net Charge0
Average Mass1472.762
Monoisotopic Mass1471.83987
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]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)O[C@@H]4CO)[C@@H]3O)(C(=O)O)C[C@H](O)[C@H]2NC(C)=O)(C(=O)O)C[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C70H125N3O29/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(84)73-44(45(80)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-95-65-59(89)58(88)61(51(40-77)97-65)98-66-60(90)64(56(86)49(38-75)96-66)102-70(68(93)94)36-47(82)54(72-43(4)79)63(101-70)57(87)50(39-76)99-69(67(91)92)35-46(81)53(71-42(3)78)62(100-69)55(85)48(83)37-74/h31,33,44-51,53-66,74-77,80-83,85-90H,5-30,32,34-41H2,1-4H3,(H,71,78)(H,72,79)(H,73,84)(H,91,92)(H,93,94)/b33-31+/t44-,45+,46-,47-,48+,49+,50+,51+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64-,65+,66-,69+,70-/m0/s1
InChIKeyCSXAHYACQIWDLT-JUFCRVMESA-N
ChEBI Ontology
Outgoing Relation(s)
α-Neu5Ac-(2→8)-α-Neu5Ac-(2→3)-β-Gal-(1→4)-β-Glc-(1↔1')-Cer(d18:1/18:0) (CHEBI:90240) is a α-N-acetylneuraminosyl-(2→8)-α-N-acetylneuraminosyl-(2→3)-β-D-galactosyl-(1→4)-β-D-glucosyl-(1↔1)-ceramide (CHEBI:79213)
α-Neu5Ac-(2→8)-α-Neu5Ac-(2→3)-β-Gal-(1→4)-β-Glc-(1↔1')-Cer(d18:1/18:0) (CHEBI:90240) is conjugate acid of α-Neu5Ac-(2→8)-α-Neu5Ac-(2→3)-β-Gal-(1→4)-β-Glc-(1↔1')-Cer(d18:1/18:0)(2−) (CHEBI:88234)
Incoming Relation(s)
α-Neu5Ac-(2→8)-α-Neu5Ac-(2→3)-β-Gal-(1→4)-β-Glc-(1↔1')-Cer(d18:1/18:0)(2−) (CHEBI:88234) is conjugate base of α-Neu5Ac-(2→8)-α-Neu5Ac-(2→3)-β-Gal-(1→4)-β-Glc-(1↔1')-Cer(d18:1/18:0) (CHEBI:90240)
IUPAC Name 
(2S,3R,4E)-3-hydroxy-2-(octadecanoylamino)octadec-4-en-1-yl 5-acetamido-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2→8)-5-acetamido-3,5-dideoxy-D-glycero-α-D-galacto-non-2-ulopyranonosyl-(2→3)-β-D-galactopyranosyl-(1→4)-β-D-glucopyranoside
Synonyms  Source
α-N-acetylneuraminyl-(2→8)-α-N-acetylneuraminyl-(2→3)-β-D-galactosyl-(1→4)-β-D-glucosyl-(1↔1)-N-(octadecanoyl)-sphingosineChEBI
α-Neup5Ac-(2→8)-α-Neup5Ac-(2→3)-β-Galp-(1→4)-β-Glcp-(1↔1')-Cer(d18:1/18:0)ChEBI
GD3(d18:1/18:0)ChEBI
Manual XrefsDatabases
HMDB0004914HMDB
Registry NumbersSources
Reaxys:6320438Reaxys