Structure database (LMSD)

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LM IDLMPR0106100001
Common NameAzadirachtin A (W)
Systematic Name-
Synonyms-
Exact Mass
720.2629 (neutral)    Calculate m/z:
FormulaC35H44O16
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Apotirucallane triterpenoids [PR010610]
PubChem CID5281303
KEGG IDC08748
CHEBI ID2942
CAYMAN ID21893
InChIKeyFTNJWQUOZFUQQJ-NDAWSKJSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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)51-3
5)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@@]12(O[C@@]1(C)[C@H]1C[C@@H]2O[C@@]2([H])[C@]1(O)C=CO2)[C@]1(C)[C@H](O)[C@@]2
([H])[C@@]3([H])[C@@](CO2)(C(=O)OC)[C@@H](C[C@H](OC(=O)/C(/C)=C/C)[C@]23CO[C@](O
)(C(=O)OC)[C@@]12[H])OC(=O)C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms51Rings8Aromatic Rings0Rotatable Bonds10
 van der Waals
Molecular Volume
639.98Topological Polar
Surface Area
223.62Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
16
 logP3.23Molar
Refractivity
170.38