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CHEBI:230098 - TR-Saponin A
| Formula | C52H78O20 |
| Net Charge | 0 |
| Average Mass | 1023.176 |
| Monoisotopic Mass | 1022.50864 |
| SMILES | C/C=C(/C)C(=O)OC1C(OC(=O)/C(C)=C\C)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(OC5OC(C(=O)O)C(O)C(OC6OCC(O)C(O)C6O)C5O)C(C)(C(=O)OC)C4CCC3(C)C1(C)C(O)C2O |
| InChI | InChI=1S/C52H78O20/c1-12-23(3)42(63)71-39-40(72-43(64)24(4)13-2)52(22-53)26(20-47(39,5)6)25-14-15-28-48(7)18-17-30(50(9,46(65)66-11)29(48)16-19-49(28,8)51(25,10)37(59)38(52)60)68-45-34(58)35(33(57)36(70-45)41(61)62)69-44-32(56)31(55)27(54)21-67-44/h12-14,26-40,44-45,53-60H,15-22H2,1-11H3,(H,61,62)/b23-12-,24-13- |
| InChIKey | VXQCKKNUNHNYPF-KBZHBASMSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Mus musculus (ncbitaxon:10090) | feces (BTO:0000440) | MetaboLights (MTBLS9100) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| TR-Saponin A (CHEBI:230098) is a organic molecular entity (CHEBI:50860) |
| IUPAC Name |
|---|
| 6-[[7,8-dihydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid |
| Manual Xrefs | Databases |
|---|---|
| HMDB0035341 | HMDB |