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5α-Pregnan-3,20-dione
SpectraBase Compound ID FPYG8uDNNyT
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/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1
InChIKey XMRPGKVKISIQBV-BJMCWZGWSA-N
Mol Weight 316.5 g/mol
Molecular Formula C21H32O2
Exact Mass 316.24023 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 4TxWqWdX4ZG
Name 5α-Pregnan-3,20-dione
Acquisition Mode SIMULTANEOUS
CAS Registry Number 566-65-4
ChEBI ID 28952
Comments Saturated 5-alpha-pregnane-3,20-dione(allo) - 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 H32 O2
IUPAC Name (5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one; (5S,8R,9S,10S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
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/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1
InChIKey XMRPGKVKISIQBV-BJMCWZGWSA-N
KEGG Compound ID C03681
KEGG Pathways PATH: ko00140 C21-Steroid hormone metabolism
PubChem Compound ID 92810
SMILES CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C
Source File Reference bmse000490