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CHEBI:38471 - azadirachtin B
| Formula | C35H44O16 |
| Net Charge | 0 |
| Average Mass | 720.721 |
| Monoisotopic Mass | 720.26294 |
| 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(=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 |
| InChI | InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18-,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1 |
| InChIKey | FTNJWQUOZFUQQJ-UZTPERQESA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Azadirachta indica (ncbitaxon:124943) | seed (BTO:0001226) | PubMed (21381696) | Defatted MeOH extract of seeds |
| 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. 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 B (CHEBI:38471) has role plant metabolite (CHEBI:76924) |
| azadirachtin B (CHEBI:38471) is a azadirachtin (CHEBI:38473) |
| azadirachtin B (CHEBI:38471) is a methyl ester (CHEBI:25248) |
| IUPAC Name |
|---|
| dimethyl (2aR,3S,4S,4aR,5S,7aS,8R,10R,10aS,10bR)-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-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}octahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5,10a(8H)-dicarboxylate |
| Registry Numbers | Sources |
|---|---|
| Reaxys:8182268 | Reaxys |
| CAS:95507-03-2 | ChemIDplus |
| Citations |
|---|