Structure Database (LMSD)

O HO HO O O O O O H O O HO O O O
Common Name
Avermectin B1a
Systematic Name
Synonyms
LM ID
LMPK04000024
Formula
C48H72O14
Exact Mass
Calculate m/z
872.49221
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Macrolides and lactone polyketides [PK04]

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
Avermectin
KEGG ID
C11983
PubChem CID
6858006

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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