Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35458
Common Name:	Prednisolone
Systematic Name:	11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione
RefMet Name:	Prednisolone
Synonyms:	(11beta)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione; 1,4-pregnadiene-11beta,17alpha,21-triol-3,20-dione; 1,4-pregnadiene-3,20-dione-11beta,17alpha,21-triol; 3,20-dioxo-11beta,17alpha,21-trihydroxy-1,4-pregnadiene; Delta(1)-dehydrocortisol; Delta(1)-dehydrohydrocortisone; Delta(1)-hydrocortisone; Prednisolone; hydroretrocortine; metacortandralone [PubChem Synonyms]
Exact Mass:	360.1937 (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:	C21H28O5
InChIKey:	OIGNJSKKLXVSLS-VWUMJDOOSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
Massbank MS spectra:	View MS spectra
SMILES:	C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](C(=O)CO)([C@@]3(C)C[C@@H]([C@H]21)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5755
LIPID MAPS ID:	LMST02030179
CHEBI ID:	8378
HMDB ID:	HMDB0014998
KEGG ID:	C07369
Chemspider ID:	5552
EPA CompTox DB:	DTXCID20209093
Plant Metabolite Hub(Pmhub):	MS000004518

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	355.81 Å3 molecule-1
Toplogical Polar Sufrace Area:	94.83 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	2.42
Molar Refractivity:	96.56
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