Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35446
Common Name:	21-hydroxypregnenolone
Systematic Name:	3beta,21-dihydroxypregn-5-en-20-one
RefMet Name:	21-Hydroxypregnenolone
Synonyms:	(3beta)-3,21-dihydroxypregn-5-en-20-one; 21-Hydroxypregnenolone [PubChem Synonyms]
Exact Mass:	332.2351 (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:	C21H32O3
InChIKey:	MOIQRAOBRXUWGN-WPWXJNKXSA-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:	C[C@]12CC[C@@H](CC1=CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(C)CC[C@H]21)O
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:	247020
LIPID MAPS ID:	LMST02030167
CHEBI ID:	28043
HMDB ID:	HMDB0004026
KEGG ID:	C05485
Chemspider ID:	216208
METLIN ID:	7002
NP-MRD ID(NMR):	NP0002893
Plant Metabolite Hub(Pmhub):	MS000018742

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	343.51 Å3 molecule-1
Toplogical Polar Sufrace Area:	57.53 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	4.06
Molar Refractivity:	94.29
Fraction sp3 Carbons:	0.86
sp3 Carbons:	18

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