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CHEBI:172025 - beta-Elemonic acid

Default Structure
ChEBI IDCHEBI:172025
ChEBI Namebeta-Elemonic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H46O3
Net Charge0
Average Mass454.695
Monoisotopic Mass454.34470
SMILES[H][C@]1([C@H](CCC=C(C)C)C(=O)O)CC[C@]2(C)C3=C(CC[C@]21C)[C@@]1(C)CCC(=O)C(C)(C)[C@@]1([H])CC3
InChIInChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33)/t20-,21+,24+,28+,29-,30+/m0/s1
InChIKeyXLPAINGDLCDYQV-DXXDIINSSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
blood plasma (BTO:0000131) MetaboLights (MTBLS2128)
Pooled sample (NCIT:C45910) MetaboLights (MTBLS2128)
ChEBI Ontology
Outgoing Relation(s)
beta-Elemonic acid (CHEBI:172025) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(2S)-6-methyl-2-[(5S,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
Manual XrefsDatabases
24631445ChemSpider