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CHEBI:38520 - azadirachtin I

ChEBI IDCHEBI:38520
ChEBI Nameazadirachtin I
Stars
Last Modified9 July 2007
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC32H42O12
Net Charge0
Average Mass618.676
Monoisotopic Mass618.26763
SMILES[H][C@@]12OC=C[C@]1(O)[C@@H]1C[C@H](O2)[C@@]2([C@]3(C)[C@H](O)[C@@H]4OC[C@]5(C)[C@H](OC(C)=O)C[C@H](OC(=O)/C(C)=C/C)[C@@]6(CO[C@]([H])(O)[C@@]36[H])[C@@]45[H])O[C@@]12C
InChIInChI=1S/C32H42O12/c1-7-14(2)24(35)42-18-11-17(41-15(3)33)27(4)12-39-20-21(27)30(18)13-40-25(36)22(30)28(5,23(20)34)32-19-10-16(29(32,6)44-32)31(37)8-9-38-26(31)43-19/h7-9,16-23,25-26,34,36-37H,10-13H2,1-6H3/b14-7+/t16-,17-,18+,19+,20-,21+,22+,23-,25+,26+,27-,28+,29+,30+,31+,32+/m1/s1
InChIKeyDTVGLMFEPSBEIA-GSWRAVRCSA-N
Roles Classification
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Applications:
phytogenic insecticide  An insecticide compound naturally occurring in plants.
ChEBI Ontology
Outgoing Relation(s)
azadirachtin I (CHEBI:38520) is a azadirachtin (CHEBI:38473)
IUPAC Name 
(2aR,3S,4S,4aR,5S,7aS,8S,10R,10aR,10bS)-10-acetoxy-3,5-dihydroxy-4-[(1aR,2S,3aS,6aS,7S,7aS)-6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl]-4,10a-dimethyldecahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-8-yl (2E)-2-methylbut-2-enoate
Synonym  Source
azadirachtin IChemIDplus
Registry NumbersSources
Beilstein:9604745Beilstein
CAS:134788-16-2ChemIDplus