Lithocholic acid
9882
Reference
Lithocholic acid Structure
Systematic / IUPAC Name: (3α,5β)-3-Hydroxycholan-24-oic acid
ID: Reference9882
Other Names:
5 β-Cholan-24-oic acid-3 α-ol;
5β-Cholan-24-oic acid-3α-ol;
5β-Cholanic acid-3α-ol;
Lithocholate;
Lithocolic acid
; more
Formula: C24H40O3
Class: Endogenous Metabolites
Spectral Data
Lithocholic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Fusion with FAIMS |
| No. of Spectral Trees | 2 |
| No. of Spectra | 819 |
| Tandem Spectra | MS1, MS2, MS3 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 8/21/2020 10:09:39 AM |
Identificators
| InChI | InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 |
| InChI Key | SMEROWZSTRWXGI-HVATVPOCSA-N |
| Canonical SMILES | CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C |
| CAS | 434139 |
| Splash | |
| Other Names |
5 β-Cholan-24-oic acid-3 α-ol; 5β-Cholan-24-oic acid-3α-ol; 5β-Cholanic acid-3α-ol; Lithocholate; Lithocolic acid; (3a,5b)-3-Hydroxy-cholan-24-oate; (3a,5b)-3-Hydroxy-cholan-24-oic acid; (3α,5β)-3-Hydroxycholan-24-oic acid; (3-α,5-β)-3-Hydroxycholan-24-oic acid; (3β,5β,14β,17α)-3-Hydroxycholan-24-oic acid; (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid; (4S)-4-((1S,2S,11S,5R,7R,10R,14R,15R)-5-Hydroxy-2,15-dimethyltetracyclo[8.7.0 0.0]heptadec-14-yl)pentanoic acid; 17-β-(1-Methyl-3-carboxypropyl)ethiocholan-3-α-ol; 17β-(1-Methyl-3-carboxypropyl)etiocholan-3α-ol; 3a-Hydroxy-5b-cholan-24-oate; 3a-Hydroxy-5b-cholan-24-oic acid; 3α-Hydroxy-5β-cholan-24-oic acid; 3α-Hydroxy-5β-cholanate; 3α-Hydroxy-5β-cholanic acid; 3-α-Hydroxy-5-β-cholanic acid; 3α-Hydroxy-5β-cholanoic acid; 3α-Hydroxycholanic acid; 3-α-Hydroxycholanic acid; 3-Hydroxycholan-24-oic acid; 5β-Cholan-24-oic acid, 3α-hydroxy-; 5-β-Cholan-24-oic acid, 3-α-hydroxy-; 5-β-Cholanic acid, 3-α-hydroxy-; Cholan-24-oic acid, 3-hydroxy-, (3-α , 5-β )-; Cholan-24-oic acid, 3-hydroxy-, (3a,5b)-; Cholan-24-oic acid, 3-hydroxy-, (3α,5β)-; LCA; (3α,5β)-3-hydroxy-cholan-24-oic acid; 3α-hydroxy Cholanic Acid |
In Other Databases
| PubChem | 9903 |
| ChemIDPlus | 000434139 |
| ChEMBL | CHEMBL1478 |
| Wikipedia | Lithocholic acid |
| KEGG | C03990 |
| ChEBI | CHEBI:16325 |
| ChemSpider | 9519 |