CHEBI:181379 - [(1R,2S,4R,6R,9R,10S,11R,12S,14R,15R,18R)-14-Acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate

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ChEBI Name [(1R,2S,4R,6R,9R,10S,11R,12S,14R,15R,18R)-14-Acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate
ChEBI ID CHEBI:181379
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C34H44O9
Net Charge 0
Average Mass 596.717
Monoisotopic Mass 596.29853
InChI InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3/b17-9+/t21-,22-,23+,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1
InChIKey CJHBVBNPNXOWBA-HLIKQWNHSA-N
SMILES O1[C@@]2([C@@]3([C@@]([C@@H]([C@]4([C@@]2(O[C@]5(C4=C([C@@H](C5)C=6C=COC6)C)[H])[H])C)CC(OC)=O)([C@@H](OC(=O)/C(/C)=C/C)C[C@@H](OC(=O)C)[C@]3(C1)C)C)[H])[H]
ChEBI Ontology
Outgoing [(1R,2S,4R,6R,9R,10S,11R,12S,14R,15R,18R)-14-Acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate (CHEBI:181379) is a limonoid (CHEBI:39434)
IUPAC Name
[(1R,2S,4R,6R,9R,10S,11R,12S,14R,15R,18R)-14-acetyloxy-6-(uran-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate
Manual Xrefs Databases
4444690 ChemSpider
C08780 KEGG COMPOUND
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