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CHEBI:211743 - (5S,9R,10S,11R,13R,14R,15S,17R)-11,15-dihydroxy-17-[(2S)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

ChEBI IDCHEBI:211743
ChEBI Name(5S,9R,10S,11R,13R,14R,15S,17R)-11,15-dihydroxy-17-[(2S)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H42O5
Net Charge0
Average Mass446.628
Monoisotopic Mass446.30322
SMILESC[C@@H](CCC(=O)C(C)(C)O)[C@H]1C[C@H](O)[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIInChI=1S/C27H42O5/c1-15(6-9-22(31)25(2,3)32)19-13-20(29)23-18-8-7-16-12-17(28)10-11-26(16,4)24(18)21(30)14-27(19,23)5/h8,15-16,19-21,23-24,29-30,32H,6-7,9-14H2,1-5H3/t15-,16-,19+,20-,21+,23+,24+,26-,27+/m0/s1
InChIKeyWPISUEJUASQDBP-JWAQVPNSSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - DOI (10.1177/1934578X19850376)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
(5S,9R,10S,11R,13R,14R,15S,17R)-11,15-dihydroxy-17-[(2S)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CHEBI:211743) is a bile acid (CHEBI:3098)
IUPAC Name 
(5S,9R,10S,11R,13R,14R,15S,17R)-11,15-dihydroxy-17-[(2S)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one