CHEBI:184228 - NeuAcalpha2-3Galbeta-Cer(d18:1/20:0)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name NeuAcalpha2-3Galbeta-Cer(d18:1/20:0)
ChEBI ID CHEBI:184228
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C55H102N2O16
Net Charge 0
Average Mass 1047.419
Monoisotopic Mass 1046.72294
InChI InChI=1S/C55H102N2O16/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-46(64)57-41(42(61)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)39-70-53-50(67)52(49(66)45(38-59)71-53)73-55(54(68)69)36-43(62)47(56-40(3)60)51(72-55)48(65)44(63)37-58/h32,34,41-45,47-53,58-59,61-63,65-67H,4-31,33,35-39H2,1-3H3,(H,56,60)(H,57,64)(H,68,69)/b34-32+/t41-,42+,43?,44+,45?,47+,48+,49-,50?,51?,52-,53+,55-/m0/s1
InChIKey ZHNKBYJDADPECR-HNWZEYSJSA-N
SMILES O1C([C@H](NC(=O)C)C(O)C[C@]1(O[C@H]2[C@@H](O)C(O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C2O)CO)C(O)=O)[C@H](O)[C@H](O)CO
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in serum (BTO:0001239). See: MetaboLights Study
ChEBI Ontology
Outgoing NeuAcalpha2-3Galbeta-Cer(d18:1/20:0) (CHEBI:184228) is a ganglioside (CHEBI:28892)
IUPAC Name
(2S,5R)-5-acetamido-2-[(2R,4S,5S)-3,5-dihydroxy-2-[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Manual Xref Database
24848716 ChemSpider
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