Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36683
Common Name:	Coprocholic acid
Systematic Name:	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid
RefMet Name:	Coprocholic acid
Synonyms:	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoic acid; 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoate [PubChem Synonyms]
Exact Mass:	450.3345 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C27H46O5
InChIKey:	CNWPIIOQKZNXBB-VCVMUKOKSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Bile acids and derivatives [ST04]
LIPID MAPS subclass:	C27 bile acids, alcohols, and derivatives [ST0403]
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
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	122312
LIPID MAPS ID:	LMST04030001
CHEBI ID:	18402
HMDB ID:	HMDB0000601
KEGG ID:	C04722
Chemspider ID:	109066
METLIN ID:	5577
Plant Metabolite Hub(Pmhub):	MS000018474

Calculated physicochemical properties (?):

Heavy Atoms:	32
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	6
van der Waals Molecular volume:	467.53 Å3 molecule-1
Toplogical Polar Sufrace Area:	97.99 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	5
logP:	5.33
Molar Refractivity:	125.35
Fraction sp3 Carbons:	0.96
sp3 Carbons:	26

Human Pathway links:

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y