RefMet Compound Details

MW structure	34378 (View MW Metabolite Database details)
RefMet name	25-Hydroxycholesterol
Systematic name	cholest-5-en-3beta,25-diol
SMILES	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O   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/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6- 7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey	INBGSXNNRGWLJU-ZHHJOTBYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Oxysterols
Pubchem CID	65094
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 25-Hydroxycholesterol

Rxn ID	KEGG Reaction	Enzyme
R07218	Cholesterol + Reduced acceptor + Oxygen <=> 25-Hydroxycholesterol + Acceptor + H2O	cholesterol,hydrogen-donor:oxygen oxidoreductase (25-hydroxylating)
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)

Table of KEGG human pathways containing 25-Hydroxycholesterol

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