| SpectraBase Spectrum ID |
4l44XK7T7yO |
| Name |
4-Androsten-3,11,17-trione |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
382-45-6 |
| Comments |
Saturated adrenosterone - Sigma-Aldrich; Solvent CDCl3; pH , temperature 298 K |
| Copyright |
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium |
| Formula |
C19 H24 O3 |
| IUPAC Name |
(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione |
| InChI |
InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1 |
| InChIKey |
RZRPTBIGEANTGU-IRIMSJTPSA-N |
| KEGG Compound ID |
C05285 |
| KEGG Pathways |
PATH: ko00150 Androgen and estrogen metabolism |
| PubChem Compound ID |
223997 |
| SMILES |
CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4=O)C |
| Source File Reference |
bmse000522 |
