CHEBI:110188 - 2-acetyloxy-3-methylpentanoic acid [(3S,3aR,4R,5R)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-4-oxepanyl]-5-formyloxy-3-(3-furanyl)-7a-hydroxy-3a-methyl-7-methylene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] ester

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ChEBI Name 2-acetyloxy-3-methylpentanoic acid [(3S,3aR,4R,5R)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-4-oxepanyl]-5-formyloxy-3-(3-furanyl)-7a-hydroxy-3a-methyl-7-methylene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] ester
ChEBI ID CHEBI:110188
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C40H52O17
Net Charge 0
Average Mass 804.832
Monoisotopic Mass 804.32045
InChI InChI=1S/C40H52O17/c1-11-20(2)33(55-24(6)44)36(48)56-35-34(53-19-41)32(21(3)40(49)28(45)14-26(39(35,40)9)25-12-13-51-17-25)38(8)27(15-30(46)50-10)37(7,18-52-22(4)42)57-31(47)16-29(38)54-23(5)43/h12-13,17,19-20,26-27,29,32-35,49H,3,11,14-16,18H2,1-2,4-10H3/t20?,26-,27?,29-,32?,33?,34+,35-,37+,38+,39+,40?/m0/s1
InChIKey NIDUTZAIIODVCH-FHNSGPDVSA-N
SMILES CCC(C)C(C(=O)O[C@H]1[C@@H](C(C(=C)C2([C@@]1([C@@H](CC2=O)C3=COC=C3)C)O)[C@]4([C@H](CC(=O)O[C@](C4CC(=O)OC)(C)COC(=O)C)OC(=O)C)C)OC=O)OC(=O)C
ChEBI Ontology
Outgoing 2-acetyloxy-3-methylpentanoic acid [(3S,3aR,4R,5R)-6-[(2S,4R,5S)-5-acetyloxy-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-4-oxepanyl]-5-formyloxy-3-(3-furanyl)-7a-hydroxy-3a-methyl-7-methylene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] ester (CHEBI:110188) is a limonoid (CHEBI:39434)
Manual Xref Database
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Last Modified
03 March 2016