RefMet Compound Details
RefMet ID, RefMet name, exact mass and formula | ||
RefMet ID | RM0135843 | |
---|---|---|
RefMet name | Taurolithocholic acid 3-sulfate | |
Alternative name | Taurolithocholic acis sulfate | |
Systematic name | N-(3alpha-sulfooxy-5beta-cholan-24-oyl)-taurine | |
Synonyms | PubChem Synonyms | |
Exact mass | 563.258663 (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 | C26H45NO8S2 | View other entries in RefMet with this formula |
Molecular descriptors | ||
Molfile | 36948 (Download molfile/View MW Metabolite Database details) | |
InChI | InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21 ,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 | |
InChIKey | HSNPMXROZIQAQD-GBURMNQMSA-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]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)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 Taurolithocholic acid 3-sulfate in NMDR studies | ||
Species | Plot Species distribution | |
Sample source | Plot Sample source(tissue) distribution | |
Studies | NMDR Studies reporting Taurolithocholic acid 3-sulfate | |
External Links | ||
Pubchem CID | 440071 | |
LIPID MAPS | LMST05020003 | |
ChEBI ID | 17864 | |
KEGG ID | C03642 | |
HMDB ID | HMDB0002580 | |
Chemspider ID | 389078 | |
MetaCyc ID | TAUROLITHOCHOLATE-SULFATE | |
Spectral data for Taurolithocholic acid 3-sulfate standards | ||
MassBank(EU) | View MS spectra | |
Structural annotation level | ||
Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) |