RefMet Compound Details

MW structure	36830 (View MW Metabolite Database details)
RefMet name	7alpha,25-Dihydroxycholesterol
Systematic name	cholest-5-en-3beta,7alpha,25-triol
SMILES	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](CC1=C[C@H]3O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
InChI	InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30 H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1
InChIKey	BQMSKLCEWBSPPY-IKVTXIKFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Bile acids
Sub Class	C27 Bile acids
Pubchem CID	11954197
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 7alpha,25-Dihydroxycholesterol

Rxn ID	KEGG Reaction	Enzyme
R07209	25-Hydroxycholesterol + [Reduced NADPH---hemoprotein reductase] + Oxygen <=> Cholest-5-ene-3beta,7alpha,25-triol + [Oxidized NADPH---hemoprotein reductase] + H2O	cholest-5-ene-3beta,25-diol,[NADPH---hemoprotein reductase]:oxygen oxidoreductase (7alpha-hydroxylating)
R08723	Cholest-5-ene-3beta,7alpha,25-triol + NAD+ <=> 7alpha,25-Dihydroxy-4-cholesten-3-one + NADH + H+	cholest-5-ene-3beta,7alpha,25-triol:NAD+ 3-oxidoreductase

Table of KEGG human pathways containing 7alpha,25-Dihydroxycholesterol

Pathway ID	Human Pathway	# of reactions
hsa00120	Primary bile acid biosynthesis	2