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CHEBI:191561 - Isothankunic acid
| Formula | C30H48O6 |
| Net Charge | 0 |
| Average Mass | 504.708 |
| Monoisotopic Mass | 504.34509 |
| SMILES | CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO)C(O)CCC43C)C2C1C |
| InChI | InChI=1S/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35) |
| InChIKey | BMPKVVLYKVNDQD-UHFFFAOYSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Ulmus parvifolia (ncbitaxon:63058) | |||
| seed (BTO:0001226) | MetaboLights (MTBLS4572) | ||
| bark (BTO:0001301) | MetaboLights (MTBLS4572) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Isothankunic acid (CHEBI:191561) is a triterpenoid (CHEBI:36615) |
| IUPAC Name |
|---|
| 8,8a,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Manual Xrefs | Databases |
|---|---|
| 35015022 | ChemSpider |
| HMDB0040772 | HMDB |