| SpectraBase Compound ID | HkMCzMAZhNk |
|---|---|
| InChI | InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1 |
| InChIKey | ZESRJSPZRDMNHY-YFWFAHHUSA-N |
| Mol Weight | 330.47 g/mol |
| Molecular Formula | C21H30O3 |
| Exact Mass | 330.219495 g/mol |
1H Nuclear Magnetic Resonance (NMR) Spectrum
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| SpectraBase Spectrum ID | 8QNWbdfCGO3 |
|---|---|
| Name | Cortexone |
| Acquisition Mode | SIMULTANEOUS |
| CAS Registry Number | 64-85-7 |
| ChEBI ID | 16973 |
| Comments | Saturated 21-hydroxyprogesterone - Sigma-Aldrich Solvent CDCl3, temperature 298 K |
| Copyright | Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source | Madison Metabolomics Consortium |
| Formula | C21 H30 O3 |
| IUPAC Name | (8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one; (8S,9S,10R,13S,14S,17S)-17-glycoloyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one; (8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one; (8S,9S,10R,13S,14S,17S)-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| InChI | InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1 |
| InChIKey | ZESRJSPZRDMNHY-YFWFAHHUSA-N |
| KEGG Compound ID | C03205 |
| KEGG Pathways | PATH: ko00140 C21-Steroid hormone metabolism |
| PubChem Compound ID | 6166 |
| SMILES | CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C; C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C |
| Source File Reference | bmse000535 |