CHEBI:168144 - (25S)-3-oxo-cholest-1,4-dien-26-oic acid

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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 (25S)-3-oxo-cholest-1,4-dien-26-oic acid
ChEBI ID CHEBI:168144
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H42O3
Net Charge 0
Average Mass 426.641
Monoisotopic Mass 426.31340
InChI InChI=1S/C28H42O3/c1-17(7-6-8-18(2)26(30)31)23-11-12-24-22-10-9-20-16-21(29)13-14-27(20,4)25(22)15-19(3)28(23,24)5/h13-14,16-19,22-25H,6-12,15H2,1-5H3,(H,30,31)/t17-,18+,19-,22+,23-,24+,25+,27+,28-/m1/s1
InChIKey RFEZENMTQWRBKP-OQXXJURASA-N
SMILES O=C1C=C2[C@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC[C@H](C)C(O)=O)C)[H])([C@@H](C3)C)C)[H])(CC2)[H])[H])(C)C=C1
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (25S)-3-oxo-cholest-1,4-dien-26-oic acid (CHEBI:168144) is a bile acid (CHEBI:3098)
IUPAC Name
(2S,6R)-2-methyl-6-[(8S,9S,10R,12R,13R,14S,17R)-10,12,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
Manual Xref Database
LMST04030213 LIPID MAPS
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