Structure Database (LMSD)

Common Name
Avermectin A2a
Systematic Name
Synonyms
LM ID
LMPK04000023
Formula
C49H76O15
Exact Mass
Calculate m/z
904.518425
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
JVGWUGTWQIAGHJ-DFAYUBCLSA-N
InChi (Click to copy)
InChI=1S/C49H76O15/c1-12-25(2)43-29(6)36(50)23-48(64-43)22-34-19-33(63-48)17-16-27(4)42(61-40-21-38(55-10)45(31(8)59-40)62-39-20-37(54-9)41(51)30(7)58-39)26(3)14-13-15-32-24-57-46-44(56-11)28(5)18-35(47(52)60-34)49(32,46)53/h13-16,18,25-26,29-31,33-46,50-51,53H,12,17,19-24H2,1-11H3/b14-13+,27-16+,32-15+/t25?,26-,29-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46+,48-,49+/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](OC)C(C)=C[C@H]([C@]45O)C(O[C@H]4C[C@H](O[C@]5(O[C@@H]([C@H]([C@H](C5)O)C)C(CC)C)C4)CC=C3C)=O)C)O[C@H]2C)O1)OC)C

Other Databases

Wikipedia
Avermectin
KEGG ID
C11976
CHEBI ID
29528
PubChem CID
11953987

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 7
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 888.39
Topological Polar Surface Area 191.71
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 15
logP 10.38
Molar Refractivity 242.77

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Created at
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Updated at
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