Metabolomics Structure Database

 
MW REGNO: 35481
Common Name:Dihydrocortisol
Systematic Name:(5R,8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
RefMet Name:Dihydrocortisol
Synonyms: [PubChem Synonyms]
Exact Mass:
364.2250 (neutral)    Calculate m/z:
Formula:C21H32O5
InChIKey:ACSFOIGNUQUIGE-AIPUTVCKSA-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)C[C@@H]([C@H]21)O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:164838
LIPID MAPS ID:LMST02030204
CHEBI ID:732
HMDB ID:HMDB0003259
KEGG ID:C05471
Chemspider ID:144508
METLIN ID:3173
Plant Metabolite Hub(Pmhub):MS000018730

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

  logo