Metabolomics Structure Database

 
MW REGNO: 37493
Common Name:Tetrahydrocortisone
Systematic Name:(1S,2S,5S,7S,10S,11S,14R,15S)-5,14-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one
RefMet Name:Tetrahydrocortisone
Synonyms: [PubChem Synonyms]
Exact Mass:
364.2250 (neutral)    Calculate m/z:
Formula:C21H32O5
InChIKey:SYGWGHVTLUBCEM-SDYDLROXSA-N
ClassyFire superclass:Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:C[C@]12CC[C@@H](C[C@@H]1CC[C@H]1[C@@H]3CC[C@](C(=O)CO)([C@@]3(C)CC(=O)[C@H]21)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:12444617
CHEBI ID:17650
HMDB ID:HMDB0000903
Chemspider ID:16735652
METLIN ID:1915
MetaCyc ID:CORTISOL
NP-MRD ID(NMR):NP0000211
EPA CompTox DB:DTXCID70810491
Plant Metabolite Hub(Pmhub):MS000004152

Calculated physicochemical properties (?):

Heavy Atoms: 26  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 2  
van der Waals Molecular volume: 361.09 Å3 molecule-1  
Toplogical Polar Sufrace Area: 94.83 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 5  
logP: 2.72  
Molar Refractivity: 96.68  
Fraction sp3 Carbons: 0.90  
sp3 Carbons: 19  

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

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