Metabolomics Structure Database
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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: | |
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) |
Select appropriate tab below to view additional details:
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