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Estrone
SpectraBase Compound ID JujidlxSuF5
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
Mol Weight 270.37 g/mol
Molecular Formula C18H22O2
Exact Mass 270.16198 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID J2sAbLcudmU
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