Metabolomics Structure Database

 
MW REGNO: 36464
Common Name:3alpha,12alpha-Dihydroxy-5beta-chol-8(14)-en-24-oic Acid
Systematic Name:3alpha,12alpha-Dihydroxy-5beta-chol-8(14)-en-24-oic Acid
RefMet Name:Apocholic acid
Synonyms:Apo-CA [PubChem Synonyms]
Exact Mass:
390.2770 (neutral)    Calculate m/z:
Formula:C24H38O4
InChIKey:XWJTYEGVQBFZHI-IMPNNSMHSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Bile acids and derivatives [ST04]
LIPID MAPS subclass:C24 bile acids, alcohols, and derivatives [ST0401]
NP-MRD NMR spectra:View NMR spectra
SMILES:C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@@H]([C@]12C)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:101818
LIPID MAPS ID:LMST04010224
CHEBI ID:79877
KEGG ID:C15375
BMRB ID:bmse000733
NP-MRD ID(NMR):NP0002882
Plant Metabolite Hub(Pmhub):MS000024527

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

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