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CHEBI:212834 - 3beta-hydroxy-4,4,14alpha-trimethyl-5alpha-pregna-7,9(11)-diene-20S-carboxylic acid

ChEBI IDCHEBI:212834
ChEBI Name3beta-hydroxy-4,4,14alpha-trimethyl-5alpha-pregna-7,9(11)-diene-20S-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H38O3
Net Charge0
Average Mass386.576
Monoisotopic Mass386.28210
SMILESC[C@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C25H38O3/c1-15(21(27)28)16-9-13-25(6)18-7-8-19-22(2,3)20(26)11-12-23(19,4)17(18)10-14-24(16,25)5/h7,10,15-16,19-20,26H,8-9,11-14H2,1-6H3,(H,27,28)/t15-,16+,19-,20-,23+,24+,25-/m0/s1
InChIKeyUTSCVCXUBUMWOX-ICDOJPABSA-N
Species of MetaboliteComponentSourceComments
Akanthomyces lecanii (ncbitaxon:2714763) - DOI (10.1039/p19840000497)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3beta-hydroxy-4,4,14alpha-trimethyl-5alpha-pregna-7,9(11)-diene-20S-carboxylic acid (CHEBI:212834) is a bile acid (CHEBI:3098)
IUPAC Name 
(2S)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
Manual XrefsDatabases
78443448ChemSpider