azadirachtin A

Properties Image MNX_ID MNXM10763 reference chebi:2942 formula C35H44O16 global charge 0 mol weight 720.721 InChIKey FTNJWQUOZFUQQJ-NDAWSKJSSA-N 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 SMILES C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5OC=C[C@@]54O)[C@H]4[C@]1(CO[C@]4(O)C(=O)OC)[C@@H]32 MNX internals InChI (mnx) InChI=1/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 (mnx) [CH3:1]/[CH:8]=[C:15](\[CH3:2])[C:24](=[O:38])[O:49][C@H:18]1[CH2:12][C@@H:19]([O:48][C:16]([CH3:3])=[O:36])[C@@:32]2([C:26](=[O:39])[O:43][CH3:6])[CH2:13][O:46][C@@H:21]3[C@@H:22]2[C@:31]12[CH2:14][O:47][C@@:34]([C:27](=[O:40])[O:44][CH3:7])([OH:42])[C@H:25]2[C@:29]([CH3:4])([C@@:35]12[C@@H:20]4[CH2:11][C@H:17]([C@:30]1([CH3:5])[O:51]2)[C@@:33]1([OH:41])[CH:9]=[CH:10][O:45][C@H:28]1[O:50]4)[C@@H:23]3[OH:37]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0