RefMet Compound Details
RefMet ID, RefMet name, exact mass and formula | ||
RefMet ID | RM0135856 | |
---|---|---|
RefMet name | Tauroursodeoxycholic acid | |
Systematic name | N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)-taurine | |
Synonyms | PubChem Synonyms | |
Exact mass | 499.296761 (neutral) | Calculate m/z:
View other RefMet entries with this exact (neutral) mass: +/- 0.05 amu +/- 0.1 amu +/- 0.2 amu +/- 0.5 amu |
Formula | C26H45NO6S | View other entries in RefMet with this formula |
Molecular descriptors | ||
Molfile | 36998 (Download molfile/View MW Metabolite Database details) | |
InChI | InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16- 22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 | |
InChIKey | BHTRKEVKTKCXOH-LBSADWJPSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
SMILES | C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1C[C@@H]3O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
Chemical/Biochemical Classification | ||
Super Class | Sterol Lipids | |
Main Class | Bile acids | |
Sub Class | C24 Bile acids | |
Distribution of Tauroursodeoxycholic acid in NMDR studies | ||
Species | Plot Species distribution | |
Sample source | Plot Sample source(tissue) distribution | |
Platform | Platform (MS/NMR) used for detection | |
Chromatography | Chromatography methods used for detection | |
Studies | NMDR Studies reporting Tauroursodeoxycholic acid | |
External Links | ||
Pubchem CID | 9848818 | |
LIPID MAPS | LMST05040015 | |
ChEBI ID | 80774 | |
KEGG ID | C16868 | |
HMDB ID | HMDB0000874 | |
Spectral data for Tauroursodeoxycholic acid standards | ||
MassBank(EU) | View MS spectra | |
Structural annotation level | ||
Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) |