CHEBI:187968 - 7alpha,12alpha,25-Trihydroxycholest-4-en-3-one

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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 7alpha,12alpha,25-Trihydroxycholest-4-en-3-one
ChEBI ID CHEBI:187968
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H44O4
Net Charge 0
Average Mass 432.645
Monoisotopic Mass 432.32396
InChI InChI=1S/C27H44O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h13,16,19-24,29-31H,6-12,14-15H2,1-5H3/t16-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey FQABTKAQUPNRDK-RIOWZCLJSA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4(C(C[C@H]3O)=CC(=O)CC4)C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(O)(C)C)C)[H])[H])C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing 7alpha,12alpha,25-Trihydroxycholest-4-en-3-one (CHEBI:187968) is a cholestanoid (CHEBI:50401)
IUPAC Name
(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Manual Xrefs Databases
4447353 ChemSpider
LMST04030105 LIPID MAPS
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