Cholest-4-en-3-one

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Systematic / IUPAC Name: (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

ID: Reference231

Other Names: 4-Cholesten-3-one;
Cholestenone;
3-Oxo-4-cholestene;
3-Keto-4-cholestene;
(+)-4-Cholesten-3-one ; more

Formula: C27H44O

Class: Endogenous Metabolites

Spectral Data

Cholest-4-en-3-one mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 1
No. of Spectra 107
Tandem Spectra MS1, MS2, MS3
Ionization Methods ESI
Analyzers FT
Last Modification 11/26/2014 1:36:08 PM
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Identificators

InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
InChI Key NYOXRYYXRWJDKP-GYKMGIIDSA-N
Canonical SMILES CC(C)CCCC(C)C2CCC1C3CC\C4=C\C(=O)CCC4(C)C3CCC12C
CAS 601570
Splash
Other Names 4-Cholesten-3-one;
Cholestenone;
3-Oxo-4-cholestene;
3-Keto-4-cholestene;
(+)-4-Cholesten-3-one;
3-Oxocholest-4-ene;
Cholest-4-en-3-on;
(+)-3-Oxo-4-cholestene

In Other Databases

ChEMBL CHEMBL63243
PubChem 91477
ChemSpider 427; 21379715
KEGG C00599
HMDb HMDB00921
LipidsMAPs LMST01010015
ChemIDPlus 000601570
ChEBI CHEBI:16175