RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0126121
RefMet name	7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one
Systematic name	7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one
Synonyms	PubChem Synonyms
Sum Composition	ST 27:1;O3	View other entries in RefMet with this sum composition
Exact mass	418.344695 (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	C27H46O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	36785 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30 H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey	HHVQPBXBALLUDF-QORHGLQKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Bile acids
Sub Class	C27 Bile acids
Distribution of 7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one 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 7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one
External Links
Pubchem CID	5284271
LIPID MAPS	LMST04030113
ChEBI ID	2288
KEGG ID	C05453
HMDB ID	HMDB0006887
MetaCyc ID	CPD-10503
EPA CompTox	DTXCID60829916
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 7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one

Rxn ID	KEGG Reaction	Enzyme
R04823	7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one + NADP+ <=> 4-Cholesten-7alpha,12alpha-diol-3-one + NADPH + H+	7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one:NADP+ delta4-oxidoreductase
R04824	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane + NAD+ <=> 7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one + NADH + H+	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane:NAD+ oxidoreductase (B-specific)
R04825	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane + NADP+ <=> 7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one + NADPH + H+	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane:NADP+ oxidoreductase (B-specific)

Table of KEGG human pathways containing 7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one

Pathway ID	Human Pathway	# of reactions
hsa00120	Primary bile acid biosynthesis	3
hsa01100	Metabolic pathways	2