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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name α-Neu5Ac-(2→8)-α-Neu5Ac-(2→3)-β-Gal-(1→4)-β-Glc-(1↔1')-Cer(d18:1/18:0)
ChEBI ID CHEBI:90240
ChEBI ASCII Name alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)
Definition An 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C70H125N3O29
Net Charge 0
Average Mass 1472.747
Monoisotopic Mass 1471.83988
InChI InChI=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
InChIKey CSXAHYACQIWDLT-JUFCRVMESA-N
SMILES O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@H](O)/C=C/CCCCCCCCCCCCC)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)CO)O)[H])C(O)=O
ChEBI Ontology
Outgoing 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 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 Sources
α-N-acetylneuraminyl-(2→8)-α-N-acetylneuraminyl-(2→3)-β-D-galactosyl-(1→4)-β-D-glucosyl-(1↔1)-N-(octadecanoyl)-sphingosine ChEBI
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 Xref Database
HMDB0004914 HMDB
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Registry Number Type Source
6320438 Reaxys Registry Number Reaxys
Last Modified
05 November 2015