| SpectraBase Spectrum ID |
u8kaACfi24 |
| Name |
Estrone |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
37242-41-4; 53-16-7 |
| ChEBI ID |
17263 |
| Comments |
Saturated estrone - 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 |
C18 H22 O2 |
| IUPAC Name |
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one |
| InChI |
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 |
| InChIKey |
DNXHEGUUPJUMQT-CBZIJGRNSA-N |
| KEGG Compound ID |
C00468 |
| PubChem Compound ID |
5870 |
| SMILES |
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O; C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O |
| Source File Reference |
bmse000549 |
