Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35423
Common Name:	Tetrahydrocortisol
Systematic Name:	3alpha,11beta,17,21-tetrahydroxy-5beta-pregnan-20-one
RefMet Name:	Tetrahydrocortisol
Synonyms:	Urocortisol; 5b-Tetrahydrocortisol [PubChem Synonyms]
Exact Mass:	366.2406 (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:	C21H34O5
InChIKey:	AODPIQQILQLWGS-GXBDJPPSSA-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@]12CC[C@H](C[C@H]1CC[C@H]1[C@@H]3CC[C@](C(=O)CO)([C@@]3(C)C[C@@H]([C@H]21)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5864
LIPID MAPS ID:	LMST02030143
CHEBI ID:	28320
HMDB ID:	HMDB0000949
KEGG ID:	C05472
Plant Metabolite Hub(Pmhub):	MS000006410

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	363.73 Å3 molecule-1
Toplogical Polar Sufrace Area:	97.99 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	5
logP:	2.80
Molar Refractivity:	98.19
Fraction sp3 Carbons:	0.95
sp3 Carbons:	20

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