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CHEBI:178558 - 920S,24R)-Thornasterol B

ChEBI IDCHEBI:178558
ChEBI Name920S,24R)-Thornasterol B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC28H46O4
Net Charge0
Average Mass446.672
Monoisotopic Mass446.33961
SMILES[H][C@]1([C@@](C)(O)CC(=O)[C@H](C)C(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/C28H46O4/c1-16(2)17(3)24(31)15-28(6,32)25-8-7-20-19-14-23(30)22-13-18(29)9-11-26(22,4)21(19)10-12-27(20,25)5/h10,16-20,22-23,25,29-30,32H,7-9,11-15H2,1-6H3/t17-,18+,19+,20+,22-,23+,25+,26-,27+,28+/m1/s1
InChIKeyHIFMMQXBNMUCMW-KBULJYIYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
920S,24R)-Thornasterol B (CHEBI:178558) is a bile acid (CHEBI:3098)
IUPAC Name 
(2S,5R)-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-5,6-dimethylheptan-4-one
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