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CHEBI:175790 - Perulactone B

ChEBI IDCHEBI:175790
ChEBI NamePerulactone B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC28H40O7
Net Charge0
Average Mass488.621
Monoisotopic Mass488.27740
SMILES[H][C@@]12CC=C3CC=CC(=O)[C@]3(C)C1CC[C@]1(C)[C@](O)([C@@](C)(O)[C@H](O)C[C@@H]3COC(=O)[C@@H]3C)CC[C@]12O
InChIInChI=1S/C28H40O7/c1-16-17(15-35-23(16)31)14-22(30)26(4,32)28(34)13-12-27(33)20-9-8-18-6-5-7-21(29)25(18,3)19(20)10-11-24(27,28)2/h5,7-8,16-17,19-20,22,30,32-34H,6,9-15H2,1-4H3/t16-,17-,19?,20-,22-,24+,25+,26+,27-,28+/m1/s1
InChIKeyGRNQXNIWEPWACV-TWHOXUROSA-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)
Perulactone B (CHEBI:175790) is a bile acid (CHEBI:3098)
IUPAC Name 
(3R,4S)-4-[(2R,3S)-3-[(8R,10R,13S,14R,17S)-14,17-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2,3-dihydroxybutyl]-3-methyloxolan-2-one