Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35442
Common Name:	16,17-didehydroprogesterone
Systematic Name:	pregna-4,16-diene-3,20-dione
RefMet Name:	16,17-Didehydroprogesterone
Synonyms:	16,17-Didehydroprogesterone; 16-Dehydroprogesterone; 3,20-dioxopregna-4,16-diene; Delta(4,16)-pregnadiene-3,20-dione [PubChem Synonyms]
Exact Mass:	312.2089 (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:	C21H28O2
InChIKey:	VRRHHTISESGZFN-RKFFNLMFSA-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)C1=CC[C@H]2[C@@H]3CCC4=CC(=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:	101964
LIPID MAPS ID:	LMST02030163
CHEBI ID:	18204
HMDB ID:	HMDB0000995
KEGG ID:	C03207
Chemspider ID:	92118
METLIN ID:	5926
MetaCyc ID:	16-17-DIDEHYDROPROGESTERONE
NP-MRD ID(NMR):	NP0000266
Plant Metabolite Hub(Pmhub):	MS000017842

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	329.44 Å3 molecule-1
Toplogical Polar Sufrace Area:	34.14 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	4.64
Molar Refractivity:	90.86
Fraction sp3 Carbons:	0.71
sp3 Carbons:	15

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