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CHEBI:172017 - Bryononic acid

ChEBI IDCHEBI:172017
ChEBI NameBryononic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H48O3
Net Charge0
Average Mass456.711
Monoisotopic Mass456.36035
SMILES[H][C@@]12C[C@](C)(C(=O)O)CC[C@]1(C)CC[C@]1(C)C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3
InChIInChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21-,22+,23-,26+,27+,28+,29+,30-/m0/s1
InChIKeyBHVJSLPLFOAMEV-FPLINDMSSA-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)
Bryononic acid (CHEBI:172017) is a organic hydroxy compound (CHEBI:33822)
IUPAC Name 
(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid
Manual XrefsDatabases
415214ChemSpider
Registry NumbersSources
CAS:24480-44-2ChemIDplus