Met006244: Azadirachtin N

Metabolite Information

Name

Azadirachtin N

IUPAC Name

dimethyl (1R,4S,6S,7R,8S,10R,12S,14R,16R,18S,19R,22S,23R,25S,26R)-7,12,14,25-tetrahydroxy-6,16-dimethyl-23-[(E)-2-methylbut-2-enoyl]oxy-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacosane-4,22-dicarboxylate

Molecular Formula

C33H44O15

Molecular Weight

680.7

Exact Mass

680.2680207

SMILES

CC=C(C)C(=O)OC1CC(C23COC(C2C4(C(C5C3C1(CO5)C(=O)OC)OC6(C4(C7CC6C8(CC(OC8O7)O)O)O)C)C)C(=O)OC)O

InChIKey

IXRAKNFCTKZAEY-AZVDHALPSA-N

InChI

InChI=1S/C33H44O15/c1-7-13(2)24(36)45-16-9-15(34)30-11-44-20(25(37)41-5)21(30)28(3)23(19-22(30)31(16,12-43-19)26(38)42-6)48-29(4)14-8-17(33(28,29)40)46-27-32(14,39)10-18(35)47-27/h7,14-23,27,34-35,39-40H,8-12H2,1-6H3/b13-7+/t14?,15-,16+,17-,18-,19+,20-,21?,22+,23+,27+,28-,29+,30-,31-,32+,33-/m0/s1