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

ChEBI IDCHEBI:168144
ChEBI Name(25S)-3-oxo-cholest-1,4-dien-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H42O3
Net Charge0
Average Mass426.641
Monoisotopic Mass426.31340
SMILES[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C[C@@H](C)[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCC[C@H](C)C(=O)O
InChIInChI=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
InChIKeyRFEZENMTQWRBKP-OQXXJURASA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
(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
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