input word = C00003698

Metabolite InformationStructural formula
Name Azadirachtin A
Formula C35H44O16
Mw 720.26293536
CAS RN 11141-17-6
C_ID C00003698 ,
InChIKey FTNJWQUOZFUQQJ-DEHTZHAJNA-N
InChICode 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
SMILES C1[C@H]([C@@]2([C@H]3[C@]4([C@H]1OC(=O)/C(=C/C)/C)[C@H]([C@@]([C@@H]([C@@H]3OC2)O)([C@@]12[C@H]3O[C@H]5[C@@]([C@@H]([C@]1(C)O2)C3)(C=CO5)O)C)[C@@](OC4)(O)C(=O)OC)C(=O)OC)OC(=O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeMeliaceaeAzadirachta indica Ref.
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OrganismAzadirachta indica
ReferenceHarborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter58