Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35395
Common Name:	18-Hydroxycorticosterone
Systematic Name:	11beta,18,21-trihydroxy-pregn-4-ene-3,20-dione
RefMet Name:	18-Hydroxycorticosterone
Synonyms:	[PubChem Synonyms]
Exact Mass:	362.2093 (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:	C21H30O5
InChIKey:	HFSXHZZDNDGLQN-ZVIOFETBSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
SMILES:	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@@H]([C@H]21)O)CO
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:	11222
LIPID MAPS ID:	LMST02030091
CHEBI ID:	16485
HMDB ID:	HMDB0000319
KEGG ID:	C01124
Chemspider ID:	10748
METLIN ID:	5308
MetaCyc ID:	18-HYDROXYCORTICOSTERONE
EPA CompTox DB:	DTXCID70810996
Plant Metabolite Hub(Pmhub):	MS000017109

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	358.45 Å3 molecule-1
Toplogical Polar Sufrace Area:	94.83 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	2.50
Molar Refractivity:	96.59
Fraction sp3 Carbons:	0.81
sp3 Carbons:	17

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME 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