CHEBI:197282 - DESACETYL (7)KHIVORINIC ACID, METHYL ESTER

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ChEBI Name DESACETYL (7)KHIVORINIC ACID, METHYL ESTER
ChEBI ID CHEBI:197282
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000004097885
Download Molfile XML SDF
Formula C28H40O10
Net Charge 0
Average Mass 536.618
Monoisotopic Mass 536.26215
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
SMILES O1C23[C@]4(C([C@@]5(C(C[C@H]4O)C([C@H](OC(=O)C)C[C@@H]5OC(=O)C)(C)C)C)CC[C@]2([C@@H](OC(=O)C13)C(OC)=O)C)C
Metabolite of Species Details
Cannabis sativa (NCBI:txid3483) Found in inflorescence (BTO:0000628). of strain Cannabis sativa var. DMG265 See: MetaboLights Study
ChEBI Ontology
Outgoing 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
Manual Xrefs Databases
5140741 ChemSpider
LSM-4372 LINCS
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