Structure Database (LMSD)

O HO O O O O O H O O HO O O O O
Common Name
Avermectin A1b
Systematic Name
Synonyms
LM ID
LMPK04000021
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)
MNRHCELBXZARFX-OVBDMLLUSA-N
InChi (Click to copy)
InChI=1S/C48H72O14/c1-25(2)41-28(5)17-18-47(62-41)23-34-20-33(61-47)16-15-27(4)42(59-39-22-37(53-10)44(31(8)57-39)60-38-21-36(52-9)40(49)30(7)56-38)26(3)13-12-14-32-24-55-45-43(54-11)29(6)19-35(46(50)58-34)48(32,45)51/h12-15,17-19,25-26,28,30-31,33-45,49,51H,16,20-24H2,1-11H3/b13-12+,27-15+,32-14+/t26-,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@]12(C[C@H]3OC([C@@H]4C=C([C@H]([C@@]5([C@]4(C(=CC=C[C@@H]([C@@H](C(C)=CC[C@H](C3)O1)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OC)C3)[C@@H](OC)C1)C)CO5)O)[H])OC)C)=O)C=C[C@@H]([C@H](O2)C(C)C)C

References

Other Databases

Wikipedia
Avermectin
KEGG ID
C11968
CHEBI ID
29525
PubChem CID
9940924

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 171.48
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 14
logP 10.51
Molar Refractivity 236.16

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Created at
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Updated at
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