Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35397
Common Name:	4,5beta-Dihydrocortisone
Systematic Name:	17,21-dihydroxy-5beta-pregnane-3,11,20-trione
Synonyms:	17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione; 4,5beta-Dihydrocortisone; 4,5beta-dihydrocortisone; 5-dihydrocortisone; 5beta-Pregnane-17alpha,21-diol-3,11,20-trione [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:	YCLWEYIBFOLMEM-FNLRALKVSA-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[C@H]1CC[C@H]1[C@@H]3CC[C@](C(=O)CO)([C@@]3(C)CC(=O)[C@H]21)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	65554
LIPID MAPS ID:	LMST02030095
CHEBI ID:	18093
HMDB ID:	HMDB0006758
KEGG ID:	C05469
Chemspider ID:	58997
MetaCyc ID:	CPD-287
Plant Metabolite Hub(Pmhub):	MS000017993

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	358.45 Å3 molecule-1
Toplogical Polar Sufrace Area:	91.67 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	2.64
Molar Refractivity:	95.17
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