EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
We are looking for a new Chemistry curator to join the ChEBI team. Find out more about it here.
CHEBI:89499 - ursodeoxycholic acid 3-sulfate
| Formula | C24H40O7S |
| Net Charge | 0 |
| Average Mass | 472.644 |
| Monoisotopic Mass | 472.24947 |
| SMILES | [H][C@@]12C[C@H](OS(=O)(=O)O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)O)[C@]1([H])[C@@H](O)C2 |
| 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/h14-20,22,25H,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-UZVSRGJWSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | |||
| blood (UBERON:0000178) | Article (Geigy Scientific Tables, 8th Rev edition, pp. 165-177. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp., Basel, Switzerland c1981-1992.) | ||
| faeces (UBERON:0001988) | PubMed (22664055) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| ursodeoxycholic acid 3-sulfate (CHEBI:89499) has functional parent ursodeoxycholic acid (CHEBI:9907) |
| ursodeoxycholic acid 3-sulfate (CHEBI:89499) is a 7β-hydroxy steroid (CHEBI:35349) |
| ursodeoxycholic acid 3-sulfate (CHEBI:89499) is a C24-steroid (CHEBI:131620) |
| ursodeoxycholic acid 3-sulfate (CHEBI:89499) is a steroid sulfate (CHEBI:16158) |
| ursodeoxycholic acid 3-sulfate (CHEBI:89499) is conjugate acid of ursodeoxycholate 3-sulfate(2−) (CHEBI:234529) |
| Incoming Relation(s) |
| ursodeoxycholate 3-sulfate(2−) (CHEBI:234529) is conjugate base of ursodeoxycholic acid 3-sulfate (CHEBI:89499) |
| IUPAC Name |
|---|
| 7β-hydroxy-3α-(sulfooxy)-5β-cholan-24-oic acid |
| Synonyms | Source |
|---|---|
| (3a,5b,7b)-7-hydroxy-3-(sulfooxy)-Cholan-24-oic acid | HMDB |
| (3α,5β,7β)-7-hydroxy-3-(sulfooxy)cholan-24-oic acid | CAS |
| (4R)-4-[(1S,2S,5S,9S,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid | HMDB |
| Ursodeoxycholic acid 3-sulphate | HMDB |
| Manual Xrefs | Databases |
|---|---|
| FDB023036 | FooDB |
| HMDB0002642 | HMDB |
| Registry Numbers | Sources |
|---|---|
| CAS:68780-73-4 | CAS |
| Citations |
|---|