| SpectraBase Spectrum ID |
AIDVqRR4gBA |
| Name |
Pregnenolone |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
145-13-1 |
| ChEBI ID |
16581 |
| Comments |
Saturated 5-pregnen-3-beta-ol-20-one - Sigma-Aldrich Solvent CDCl3, temperature 298 K Data source: Madison Metabolomics Consortium |
| Copyright |
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium |
| Formula |
C21 H32 O2 |
| IUPAC Name |
1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| InChI |
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 |
| InChIKey |
ORNBQBCIOKFOEO-QGVNFLHTSA-N |
| KEGG Compound ID |
C01953 |
| PubChem Compound ID |
8955 |
| SMILES |
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C; CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| Source File Reference |
bmse000476 |
