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CHEBI:197282 - DESACETYL (7)KHIVORINIC ACID, METHYL ESTER
| Formula | C28H40O10 |
| Net Charge | 0 |
| Average Mass | 536.618 |
| Monoisotopic Mass | 536.26215 |
| SMILES | COC(=O)[C@@H]1OC(=O)C2OC23[C@@]1(C)CCC1[C@]2(C)C(C[C@@H](O)[C@]13C)C(C)(C)[C@H](OC(C)=O)C[C@@H]2OC(C)=O |
| InChI | InChI=1S/C28H40O10/c1-13(29)35-18-12-19(36-14(2)30)26(6)15-9-10-25(5)20(22(32)34-8)37-23(33)21-28(25,38-21)27(15,7)17(31)11-16(26)24(18,3)4/h15-21,31H,9-12H2,1-8H3/t15?,16?,17-,18-,19+,20+,21?,25+,26-,27+,28?/m1/s1 |
| InChIKey | HJESSLHNQMBHEX-LSIGHCQTSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Cannabis sativa (ncbitaxon:3483) | inflorescence (BTO:0000628) | MetaboLights (MTBLS6032) | Strain: Cannabis sativa var. DMG265 |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| DESACETYL (7)KHIVORINIC ACID, METHYL ESTER (CHEBI:197282) is a organic heterotricyclic compound (CHEBI:26979) |
| DESACETYL (7)KHIVORINIC ACID, METHYL ESTER (CHEBI:197282) is a organooxygen compound (CHEBI:36963) |
| IUPAC Name |
|---|
| methyl (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate |