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CHEBI:67301 - vepaol

ChEBI IDCHEBI:67301
ChEBI Namevepaol
Stars
DefinitionA limonoid found in Azadirachta indica.
Last Modified31 March 2015
DownloadsMolfile
FormulaC36H48O17
Net Charge0
Average Mass752.763
Monoisotopic Mass752.28915
SMILES[H][C@@]12O[C@H](OC)C[C@]1(O)[C@]1([H])C[C@]([H])(O2)[C@@]2([C@]3(C)[C@H](O)[C@]4([H])OC[C@]5(C(=O)OC)[C@H](OC(C)=O)C[C@H](OC(=O)/C(C)=C/C)[C@@]6(CO[C@](O)(C(=O)OC)[C@@]36[H])[C@@]45[H])O[C@@]12C
InChIInChI=1S/C36H48O17/c1-9-15(2)25(39)50-18-11-19(49-16(3)37)33(27(40)45-7)13-47-22-23(33)32(18)14-48-35(43,28(41)46-8)26(32)30(4,24(22)38)36-20-10-17(31(36,5)53-36)34(42)12-21(44-6)52-29(34)51-20/h9,17-24,26,29,38,42-43H,10-14H2,1-8H3/b15-9+/t17-,18+,19-,20+,21+,22-,23-,24-,26+,29-,30-,31+,32+,33+,34+,35+,36+/m1/s1
InChIKeyHAIAPLNAMFKNPR-CMRNRKAMSA-N
Species of MetaboliteComponentSourceComments
Azadirachta indica (ncbitaxon:124943) seed (BTO:0001226) PubMed (21381696) Defatted MeOH extract of seeds
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
vepaol (CHEBI:67301) has functional parent tiglic acid (CHEBI:9592)
vepaol (CHEBI:67301) has role plant metabolite (CHEBI:76924)
vepaol (CHEBI:67301) is a acetate ester (CHEBI:47622)
vepaol (CHEBI:67301) is a enoate ester (CHEBI:51702)
vepaol (CHEBI:67301) is a epoxide (CHEBI:32955)
vepaol (CHEBI:67301) is a limonoid (CHEBI:39434)
vepaol (CHEBI:67301) is a methyl ester (CHEBI:25248)
vepaol (CHEBI:67301) is a secondary alcohol (CHEBI:35681)
vepaol (CHEBI:67301) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
dimethyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-10-(acetyloxy)-3,5-dihydroxy-4-[(1aR,2S,3aR,5S,6aS,7S,7aS)-6a-hydroxy-5-methoxy-7a-methylhexahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate
Registry NumbersSources
Reaxys:4641422Reaxys
Citations