Structure Database (LMSD)

Common Name
Avermectin B1a
Systematic Name
Synonyms
LM ID
LMPK04000024
Status
Active
Exact Mass
Calculate m/z
872.49221
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)
RRZXIRBKKLTSOM-VDYLCOMISA-N
InChi (Click to copy)
InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
SMILES (Click to copy)
[C@@H]1([C@H](O)[C@H](C[C@H](O[C@@H]2[C@@H](OC)C[C@H](O[C@H]3[C@H](C=CC=C4CO[C@]5([H])[C@H](O)C(C)=C[C@H]([C@]45O)C(O[C@H]4C[C@H](O[C@]5(O[C@@H]([C@@H](C)C=C5)C(CC)C)C4)CC=C3C)=O)C)O[C@H]2C)O1)OC)C

References

Other Databases

Wikipedia
KEGG ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 7
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 859.66
Topological Polar Surface Area 182.48
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 14
logP 10.24
Molar Refractivity 235.99

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Created at
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Updated at
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