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CHEBI:214697 - 3alpha-carboxyacetoxyquercinic acid
| Formula | C34H52O7 |
| Net Charge | 0 |
| Average Mass | 572.783 |
| Monoisotopic Mass | 572.37130 |
| SMILES | CC(C(=O)O)[C@@H](C)C(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)[C@@H]1CC3 |
| InChI | InChI=1S/C34H52O7/c1-19(17-25(35)20(2)21(3)30(39)40)22-11-15-34(8)24-9-10-26-31(4,5)27(41-29(38)18-28(36)37)13-14-32(26,6)23(24)12-16-33(22,34)7/h19-22,26-27H,9-18H2,1-8H3,(H,36,37)(H,39,40)/t19-,20-,21?,22-,26+,27-,32-,33-,34+/m1/s1 |
| InChIKey | WWJFQSXVIHXIBB-XUPAHRBUSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Daedalea quercina (ncbitaxon:40437) | - | DOI (10.1016/s0031-9422(00)00130-8) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3alpha-carboxyacetoxyquercinic acid (CHEBI:214697) is a triterpenoid (CHEBI:36615) |
| IUPAC Name |
|---|
| (3R,6R)-6-[(3R,5R,10S,13R,14R,17R)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethyl-4-oxoheptanoic acid |
| Manual Xrefs | Databases |
|---|---|
| 24686859 | ChemSpider |