RefMet Compound Details

MW structure	36784 (View MW Metabolite Database details)
RefMet name	7alpha-Hydroxy-5beta-cholestan-3-one
Systematic name	(2S,9S,15R)-9-hydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one
SMILES	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	ST 27:1;O2	View other entries in RefMet with this sum composition
Exact mass	402.349780 (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	C27H46O2	View other entries in RefMet with this formula
InChI	InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-19,21-25,29H,6-16 H2,1-5H3/t18-,19+,21-,22+,23+,24-,25+,26+,27-/m1/s1
InChIKey	HWOOALPDOJHOPO-YREUSXKVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Oxysterols
Pubchem CID	5284270
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 7alpha-Hydroxy-5beta-cholestan-3-one

Rxn ID	KEGG Reaction	Enzyme
R04818	3alpha,7alpha-Dihydroxy-5beta-cholestane + NAD+ <=> 7alpha-Hydroxy-5beta-cholestan-3-one + NADH + H+	3alpha,7alpha-Dihydroxy-5beta-cholestane:NAD+ oxidoreductase (B-specific)
R04819	3alpha,7alpha-Dihydroxy-5beta-cholestane + NADP+ <=> 7alpha-Hydroxy-5beta-cholestan-3-one + NADPH + H+	3alpha,7alpha-Dihydroxy-5beta-cholestane:NADP+ oxidoreductase (B-specific)
R04817	7alpha-Hydroxy-5beta-cholestan-3-one + NADP+ <=> 7alpha-Hydroxycholest-4-en-3-one + NADPH + H+	7alpha-Hydroxy-5beta-cholestan-3-one:NADP+ delta4-oxidoreductase

Table of KEGG human pathways containing 7alpha-Hydroxy-5beta-cholestan-3-one

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