| SpectraBase Compound ID | 74W78nXTtox |
|---|---|
| InChI | InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 |
| InChIKey | DBPWSSGDRRHUNT-CEGNMAFCSA-N |
| Mol Weight | 330.47 g/mol |
| Molecular Formula | C21H30O3 |
| Exact Mass | 330.219495 g/mol |
13C Nuclear Magnetic Resonance (NMR) Spectrum
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| SpectraBase Spectrum ID | GUIhaRNZWgA |
|---|---|
| Name | 17α-Hydroxyprogesterone |
| Acquisition Mode | SIMULTANEOUS |
| CAS Registry Number | 68-96-2 |
| ChEBI ID | 17252 |
| Comments | Saturated 17-alpha-hydroxyprogesterone - 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 | C21 H30 O3 |
| IUPAC Name | (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one; (8R,9S,10R,13S,14S,17R)-17-ethanoyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one |
| InChI | InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 |
| InChIKey | DBPWSSGDRRHUNT-CEGNMAFCSA-N |
| KEGG Compound ID | C01176 |
| KEGG Pathways | PATH: ko00140 C21-Steroid hormone metabolism PATH: ko00150 Androgen and estrogen metabolism |
| PubChem Compound ID | 6238 |
| SMILES | CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O |
| Source File Reference | bmse000472 |