RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0128393
RefMet name	3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al
Systematic name	(5R)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-15-carbaldehyde
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	35475 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H32O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-17,19,22,24-25H,2-10H2,1H3 /t12-,13-,14+,15+,16?,17+,19-,20+,21?/m1/s1
InChIKey	YWTDWORQGPLRLL-CVPRMUEYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@]12CC[C@H](C[C@H]1CC[C@H]1[C@@H]3CCC(C(=O)CO)C3(C[C@@H]([C@H]21)O)C=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 3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al 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 3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al
External Links
Pubchem CID	44263346
LIPID MAPS	LMST02030197
ChEBI ID	171956
KEGG ID	C05474
HMDB ID	HMDB0006753
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 3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al

Rxn ID	KEGG Reaction	Enzyme
R04835	3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al + NAD+ <=> 11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al + NADH + H+	3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al:NAD+ oxidoreductase (B-specific)
R04836	3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al + NADP+ <=> 11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al + NADPH + H+	3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al:NADP+ oxidoreductase (B-specific)

Table of KEGG human pathways containing 3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al

Pathway ID	Human Pathway	# of reactions
hsa00140	Steroid hormone biosynthesis	2