Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35449
Common Name:	5alpha-pregnane-3,20-dione
Systematic Name:	5alpha-pregnane-3,20-dione
RefMet Name:	5alpha-Pregnane-3,20-dione
Synonyms:	3,20-allopregnanedione; 3,20-dioxo-5alpha-pregnane; 5-alpha-dihydroprogesterone; 5alpha-Pregnane-3,20-dione; 5alpha-dihydroprogesterone [PubChem Synonyms]
Exact Mass:	316.2402 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C21H32O2
InChIKey:	XMRPGKVKISIQBV-BJMCWZGWSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	92810
LIPID MAPS ID:	LMST02030170
CHEBI ID:	28952
HMDB ID:	HMDB0003759
KEGG ID:	C03681
Chemspider ID:	83782
METLIN ID:	6981
BMRB ID:	bmse000490
MetaCyc ID:	CPD-293
NP-MRD ID(NMR):	NP0002756
Plant Metabolite Hub(Pmhub):	MS000006408

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	334.72 Å3 molecule-1
Toplogical Polar Sufrace Area:	34.14 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	4.80
Molar Refractivity:	90.91
Fraction sp3 Carbons:	0.90
sp3 Carbons:	19

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y