RefMet Compound Details

MW structure	36683 (View MW Metabolite Database details)
RefMet name	Coprocholic acid
Systematic name	3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid
SMILES	C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	ST 27:1;O5	View other entries in RefMet with this sum composition
Exact mass	450.334525 (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	C27H46O5	View other entries in RefMet with this formula
InChI	InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30 H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey	CNWPIIOQKZNXBB-VCVMUKOKSA-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	122312
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Coprocholic acid

Rxn ID	KEGG Reaction	Enzyme
R08733	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate + ATP + CoA <=> (25R)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA + AMP + Diphosphate	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoate:CoA ligase (AMP-forming)
R08761	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al + Oxygen + 2 H+ + 2 Reduced adrenal ferredoxin <=> 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate + H2O + 2 Oxidized adrenal ferredoxin	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al + Oxygen + 2 H+ + 2 Reduced adrenal ferredoxin <=> 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate + H2O + 2 Oxidized adrenal ferredoxin

Table of KEGG human pathways containing Coprocholic acid

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