Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35463
Common Name:	11alpha-hydroxyprogesterone
Systematic Name:	11alpha-hydroxypregn-4-ene-3,20-dione
RefMet Name:	11alpha-Hydroxyprogesterone
Synonyms:	(11alpha)-11-hydroxypregn-4-ene-3,20-dione; 11alpha-Hydroxyprogesterone; 4-pregnen-11alpha-ol-3,20-dione [PubChem Synonyms]
Exact Mass:	330.2195 (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:	C21H30O3
InChIKey:	BFZHCUBIASXHPK-QJSKAATBSA-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]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](C[C@]12C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	92730
LIPID MAPS ID:	LMST02030184
CHEBI ID:	16076
HMDB ID:	HMDB0000920
KEGG ID:	C03747
BMRB ID:	bmse000529
NP-MRD ID(NMR):	NP0002775
Plant Metabolite Hub(Pmhub):	MS000018061

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	340.87 Å3 molecule-1
Toplogical Polar Sufrace Area:	54.37 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	3.98
Molar Refractivity:	92.78
Fraction sp3 Carbons:	0.81
sp3 Carbons:	17

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