Structure Database (LMSD)

Common Name
Azadirachtin A
Systematic Name
Synonyms
LM ID
LMPR0106100001
Status
Active
Exact Mass
Calculate m/z
720.26294
Formula



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

References

Other Databases

Wikipedia
KEGG ID
CHEBI ID
PubChem CID
Cayman ID

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

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Created at
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Updated at
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