RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0126065
RefMet name	Coprocholic acid
Systematic name	3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	36683 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Bile acids
Sub Class	C27 Bile acids
Distribution of Coprocholic acid 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 Coprocholic acid
External Links
Pubchem CID	122312
LIPID MAPS	LMST04030001
ChEBI ID	18402
KEGG ID	C04722
HMDB ID	HMDB0000601
Chemspider ID	109066
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 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