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CHEBI:168740 - (25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid

ChEBI IDCHEBI:168740
ChEBI Name(25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H44O5
Net Charge0
Average Mass484.677
Monoisotopic Mass484.31887
SMILES[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C[C@@H](COC(C)=O)[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCC[C@H](C)C(=O)O
InChIInChI=1S/C30H44O5/c1-18(7-6-8-19(2)28(33)34)25-11-12-26-24-10-9-21-15-23(32)13-14-29(21,4)27(24)16-22(30(25,26)5)17-35-20(3)31/h13-15,18-19,22,24-27H,6-12,16-17H2,1-5H3,(H,33,34)/t18-,19+,22+,24+,25-,26+,27+,29+,30-/m1/s1
InChIKeyHTRZGRPKCAYFKM-IDLGMLDDSA-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-12beta-acetoxy-cholest-1,4-dien-26-oic acid (CHEBI:168740) is a bile acid (CHEBI:3098)
IUPAC Name 
(2S,6R)-6-[(8S,9S,10R,12R,13R,14S,17R)-12-(acetyloxymethyl)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
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