CHEBI:188179 - 3beta,5alpha,9alpha-trihydroxycholest-7-en-6-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 3beta,5alpha,9alpha-trihydroxycholest-7-en-6-one
ChEBI ID CHEBI:188179
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/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27(31)16-19(28)11-12-25(27,5)26(22,30)14-13-24(20,21)4/h15,17-21,28,30-31H,6-14,16H2,1-5H3/t18-,19+,20-,21+,24-,25-,26-,27+/m1/s1
InChIKey ZCLQYYLSPFQSHW-CFENXJPASA-N
SMILES O[C@]12[C@@]3([C@](O)(C[C@@H](O)CC3)C(=O)C=C2[C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC1)C)[H])C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing 3beta,5alpha,9alpha-trihydroxycholest-7-en-6-one (CHEBI:188179) is a cholestanoid (CHEBI:50401)
IUPAC Name
(3S,5R,9R,10R,13R,14R,17R)-3,5,9-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
Manual Xrefs Databases
113385021 ChemSpider
LMST01010258 LIPID MAPS
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