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CHEBI:229822 - pinnasterol

ChEBI IDCHEBI:229822
ChEBI Namepinnasterol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H42O5
Net Charge0
Average Mass446.628
Monoisotopic Mass446.30322
SMILESCC(C)CC[C@H](O)[C@](C)(O)[C@H]1CCC2C3=CC(=O)C4=C[C@H](O)[C@@H](O)C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H42O5/c1-15(2)6-9-24(31)27(5,32)23-8-7-17-16-12-20(28)19-13-21(29)22(30)14-26(19,4)18(16)10-11-25(17,23)3/h12-13,15,17-18,21-24,29-32H,6-11,14H2,1-5H3/t17?,18?,21-,22-,23-,24-,25-,26+,27+/m0/s1
InChIKeyNBEQHHTVOOYUFN-ORTBPADBSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
pinnasterol (CHEBI:229822) is a bile acid (CHEBI:3098)
IUPAC Name 
(2S,3S,10R,13S,17S)-17-[(2R,3S)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
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