RefMet Compound Details
RefMet ID, RefMet name, exact mass and formula | ||
RefMet ID | RM0126050 | |
---|---|---|
RefMet name | Ursodeoxycholic acid 3-sulfate | |
Systematic name | 3alpha-sulfooxy-7beta-hydroxy-5beta-cholan-24-oic acid | |
Synonyms | PubChem Synonyms | |
Sum Composition | ST 24:1;O4;S | View other entries in RefMet with this sum composition |
Exact mass | 472.249477 (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 | C24H40O7S | View other entries in RefMet with this formula |
Molecular descriptors | ||
Molfile | 36973 (Download molfile/View MW Metabolite Database details) | |
InChI | InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,2 5H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 | |
InChIKey | WHMOBEGYTDWMIG-MTYFMSAWSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
SMILES | C[C@H](CCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](C[C@H]1C[C@@H]3O)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 Ursodeoxycholic acid 3-sulfate in NMDR studies | ||
Species | Plot Species distribution | |
Sample source | Plot Sample source(tissue) distribution | |
Studies | NMDR Studies reporting Ursodeoxycholic acid 3-sulfate | |
External Links | ||
Pubchem CID | 9826093 | |
LIPID MAPS | LMST05020033 | |
ChEBI ID | 89499 | |
HMDB ID | HMDB0002642 | |
Structural annotation level | ||
Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) |