Structure Database (LMSD)

O O O O HO O O OH H O O HO O O O O
Common Name
Avermectin A2b
Systematic Name
Synonyms
LM ID
LMPK04000019
Formula
C48H74O15
Exact Mass
Calculate m/z
890.502775
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)
QUTFLJHOCPQPEW-WUSILSRKSA-N
InChi (Click to copy)
InChI=1S/C48H74O15/c1-24(2)41-28(6)35(49)22-47(63-41)21-33-18-32(62-47)16-15-26(4)42(60-39-20-37(54-10)44(30(8)58-39)61-38-19-36(53-9)40(50)29(7)57-38)25(3)13-12-14-31-23-56-45-43(55-11)27(5)17-34(46(51)59-33)48(31,45)52/h12-15,17,24-25,28-30,32-45,49-50,52H,16,18-23H2,1-11H3/b13-12+,26-15+,31-14+/t25-,28-,29-,30-,32+,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](O[C@@H]4O[C@@H](C)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](OC)C6)[C@@H](OC)C4)C(C)=CC[C@H](C3)O1)C)CO5)O)[H])OC)C)=O)C[C@H](O)[C@@H]([C@H](O2)C(C)C)C

References

Other Databases

Wikipedia
Avermectin
KEGG ID
C11960
CHEBI ID
29531
PubChem CID
11953975

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 7
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 871.09
Topological Polar Surface Area 191.71
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 15
logP 9.99
Molar Refractivity 238.16

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Created at
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Updated at
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