CHEBI:175656 - Polyporusterone G

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Polyporusterone G
ChEBI ID CHEBI:175656
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C28H44O5
Net Charge 0
Average Mass 460.655
Monoisotopic Mass 460.31887
InChI InChI=1S/C28H44O5/c1-15(2)16(3)11-22(29)17(4)18-8-10-28(33)20-12-23(30)21-13-24(31)25(32)14-26(21,5)19(20)7-9-27(18,28)6/h12,15,17-19,21-22,24-25,29,31-33H,3,7-11,13-14H2,1-2,4-6H3/t17-,18+,19-,21-,22+,24+,25-,26+,27+,28+/m0/s1
InChIKey JUHSHQMSDLSJCS-ZYEVRCEJSA-N
SMILES O[C@]12[C@@]([C@](CC1)([C@@H]([C@H](O)CC(C(C)C)=C)C)[H])(CC[C@@]3([C@@]4([C@@](C[C@@H](O)[C@@H](O)C4)(C(=O)C=C23)[H])C)[H])C
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing Polyporusterone G (CHEBI:175656) is a bile acid (CHEBI:3098)
IUPAC Name
(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Manual Xref Database
23316674 ChemSpider
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