Structure Database (LMSD)

Common Name
Avermectin B1b
Systematic Name
Synonyms
LM ID
LMPK04000020
Status
Active
Exact Mass
Calculate m/z
858.47656
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)
ZFUKERYTFURFGA-PVVXTEPVSA-N
InChi (Click to copy)
InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1
SMILES (Click to copy)
[C@@]12(C=C[C@@H]([C@H](O1)C(C)C)C)O[C@H]1C[C@@H](C2)OC([C@@H]2C=C([C@H]([C@@]3([C@]2(C(=CC=C[C@@H]([C@@H](C(C)=CC1)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC)C2)[C@@H](OC)C1)C)CO3)O)[H])O)C)=O

References

Other Databases

Wikipedia
KEGG ID
CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 7
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 842.36
Topological Polar Surface Area 182.48
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 14
logP 9.85
Molar Refractivity 231.37

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Created at
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Updated at
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