Metabolomics Structure Database
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| MW REGNO: | 36327 |
| Common Name: | Isocholic acid |
| Systematic Name: | 3beta,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid |
| RefMet Name: | Isocholic acid |
| Synonyms: | 3beta-Cholic acid; 3-epi-Cholic acid [PubChem Synonyms] |
| Exact Mass: | |
| Formula: | C24H40O5 |
| InChIKey: | BHQCQFFYRZLCQQ-UXWVVXDJSA-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] |
| Massbank MS spectra: | View MS spectra |
| SMILES: | C[C@H](CCC(=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) |
Select appropriate tab below to view additional details:
External database links:
| PubChem CID: | 5283870 |
| LIPID MAPS ID: | LMST04010086 |
| CHEBI ID: | 88105 |
| HMDB ID: | HMDB0000419 |
| Chemspider ID: | 4446958 |
| METLIN ID: | 5408 |
Calculated physicochemical properties (?):
| Heavy Atoms: | 29 |
| Rings: | 4 |
| Aromatic Rings: | 0 |
| Rotatable Bonds: | 4 |
| van der Waals Molecular volume: | 415.63 Å3 molecule-1 |
| Toplogical Polar Sufrace Area: | 97.99 Å2 molecule-1 |
| Hydrogen Bond Donors: | 4 |
| Hydrogen Bond Acceptors: | 5 |
| logP: | 4.31 |
| Molar Refractivity: | 111.57 |
| Fraction sp3 Carbons: | 0.96 |
| sp3 Carbons: | 23 |
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
