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

ChEBI IDCHEBI:184228
ChEBI NameNeuAcalpha2-3Galbeta-Cer(d18:1/20:0)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H102N2O16
Net Charge0
Average Mass1047.419
Monoisotopic Mass1046.72294
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@H](O)[C@H](O[C@]2(C(=O)O)CC(O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O2)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=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
InChIKeyZHNKBYJDADPECR-HNWZEYSJSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) serum (BTO:0001239) MetaboLights (MTBLS3725)
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
24848716ChemSpider