Structure Database (LMSD)

Common Name
Azadirachtin A
Systematic Name
Synonyms
LM ID
LMPR0106100001
Formula
C35H44O16
Exact Mass
Calculate m/z
720.26294
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Apotirucallane triterpenoids [PR010610]

String Representations

InChiKey (Click to copy)
FTNJWQUOZFUQQJ-NDAWSKJSSA-N
InChi (Click to copy)
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 (Click to copy)
[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

Other Databases

Wikipedia
Azadirachtin_A
KEGG ID
C08748
CHEBI ID
2942
PubChem CID
5281303
Cayman ID
21893

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 8
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 639.98
Topological Polar Surface Area 223.62
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 16
logP 3.23
Molar Refractivity 170.38

Admin

Created at
-
Updated at
-