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CHEBI:193181 - Thornasterol A

ChEBI IDCHEBI:193181
ChEBI NameThornasterol A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O4
Net Charge0
Average Mass432.645
Monoisotopic Mass432.32396
SMILES[H][C@]1([C@@](C)(O)CC(=O)CC(C)C)CC[C@]2([H])[C@]1(C)CC=C1[C@@]2([H])C[C@H](O)[C@@]2([H])C[C@@H](O)CC[C@]12C
InChIInChI=1S/C27H44O4/c1-16(2)12-18(29)15-27(5,31)24-7-6-20-19-14-23(30)22-13-17(28)8-10-25(22,3)21(19)9-11-26(20,24)4/h9,16-17,19-20,22-24,28,30-31H,6-8,10-15H2,1-5H3/t17-,19-,20-,22+,23-,24-,25+,26-,27-/m0/s1
InChIKeyVPOAVTZKTUOUHN-GUKQNFHTSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS5335)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Thornasterol A (CHEBI:193181) is a bile acid (CHEBI:3098)
IUPAC Name 
(2S)-2-[(3S,5S,6S,8S,10S,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-6-methylheptan-4-one
Manual XrefsDatabases
LMST01010319LIPID MAPS
29215959ChemSpider