RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0050072
RefMet name	Dihydrocortisol
Synonyms	PubChem Synonyms
Sum Composition	ST 21:2;O5	View other entries in RefMet with this sum composition
Exact mass	364.224975 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C21H32O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35481 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-16,18,22,24,26H,3-11H2, 1-2H3/t12-,14+,15+,16+,18-,19+,20+,21+/m1/s1
InChIKey	ACSFOIGNUQUIGE-AIPUTVCKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
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 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C21 Steroids
Distribution of Dihydrocortisol in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Dihydrocortisol
External Links
Pubchem CID	164838
LIPID MAPS	LMST02030204
ChEBI ID	732
KEGG ID	C05471
HMDB ID	HMDB0003259
Chemspider ID	144508
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Dihydrocortisol

Rxn ID	KEGG Reaction	Enzyme
R02841	11beta,17alpha,21-Trihydroxy-5beta-pregnane-3,20-dione + NADP+ <=> Cortisol + NADPH + H+	11beta,17alpha,21-Trihydroxy-5beta-pregnane-3,20-dione:NADP+ delta4-oxidoreductase
R04832	Urocortisol + NAD+ <=> 11beta,17alpha,21-Trihydroxy-5beta-pregnane-3,20-dione + NADH + H+	Urocortisol:NAD+ oxidoreductase (B-specific)
R04833	Urocortisol + NADP+ <=> 11beta,17alpha,21-Trihydroxy-5beta-pregnane-3,20-dione + NADPH + H+	Urocortisol:NADP+ oxidoreductase (B-specific)

Table of KEGG human pathways containing Dihydrocortisol

Pathway ID	Human Pathway	# of reactions
hsa00140	Steroid hormone biosynthesis	3