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CHEBI:188022 - Japonicumins A

Default Structure
ChEBI IDCHEBI:188022
ChEBI NameJaponicumins A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H50O3
Net Charge0
Average Mass470.738
Monoisotopic Mass470.37600
SMILES[H][C@@]12C(=C)C=C3C[C@]4(C)CCC5[C@@](C)(CO)CCC[C@]5(C)C4C[C@@H](O)[C@]3([H])[C@@]1(C)CC[C@@H](O)C2(C)C
InChIInChI=1S/C31H50O3/c1-19-15-20-17-28(4)13-9-22-29(5,18-32)11-8-12-30(22,6)23(28)16-21(33)25(20)31(7)14-10-24(34)27(2,3)26(19)31/h15,21-26,32-34H,1,8-14,16-18H2,2-7H3/t21-,22?,23?,24-,25-,26+,28+,29-,30+,31-/m1/s1
InChIKeyIBNJDPMGYWBTDV-IOSCOXFYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2224)
ChEBI Ontology
Outgoing Relation(s)
Japonicumins A (CHEBI:188022) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1S,6R,8R,11S,12S,13R,16R,20S)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethyl-5-methylidenepentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-ene-8,13-diol
Manual XrefsDatabases
24846858ChemSpider