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CHEBI:200044 - 3alpha-oxepanoquercinic acid C
| Formula | C31H50O5 |
| Net Charge | 0 |
| Average Mass | 502.736 |
| Monoisotopic Mass | 502.36582 |
| SMILES | CC(C(=O)O)[C@@H](C)C1(O)C[C@@H](C)[C@H]2CC[C@@]3(C)C4=C(C[C@@H](O1)[C@]23C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC4 |
| InChI | InChI=1S/C31H50O5/c1-17-16-31(35,19(3)18(2)26(33)34)36-25-15-22-21(29(7)14-11-20(17)30(25,29)8)9-10-23-27(4,5)24(32)12-13-28(22,23)6/h17-20,23-25,32,35H,9-16H2,1-8H3,(H,33,34)/t17-,18?,19-,20-,23+,24-,25-,28-,29+,30+,31?/m1/s1 |
| InChIKey | PEJVRURWUPBFOY-KLBYFCBYSA-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-oxepanoquercinic acid C (CHEBI:200044) is a triterpenoid (CHEBI:36615) |
| IUPAC Name |
|---|
| (3R)-3-[(1S,5R,7R,10S,13R,17R,18R,21R)-7,15-dihydroxy-1,6,6,10,17,21-hexamethyl-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicos-2(11)-en-15-yl]-2-methylbutanoic acid |
| Manual Xrefs | Databases |
|---|---|
| 78439611 | ChemSpider |