Structure Database (LMSD)

Common Name
Avermectin A1a
Systematic Name
Synonyms
LM ID
LMPK04000025
Formula
C49H74O14
Exact Mass
Calculate m/z
886.50786
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)
AFSHKCWTGFDXJR-BWFQMGBFSA-N
InChi (Click to copy)
InChI=1S/C49H74O14/c1-12-26(2)43-29(5)18-19-48(63-43)24-35-21-34(62-48)17-16-28(4)42(60-40-23-38(54-10)45(32(8)58-40)61-39-22-37(53-9)41(50)31(7)57-39)27(3)14-13-15-33-25-56-46-44(55-11)30(6)20-36(47(51)59-35)49(33,46)52/h13-16,18-20,26-27,29,31-32,34-46,50,52H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26?,27-,29-,31-,32-,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=C5)C)C(CC)C)C4)CC=C3C)=O)C)O[C@H]2C)O1)OC)C

Other Databases

Wikipedia
Avermectin
KEGG ID
C11984
CHEBI ID
29522
PubChem CID
11239973

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 7
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 876.96
Topological Polar Surface Area 171.48
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 14
logP 10.90
Molar Refractivity 240.78

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Created at
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Updated at
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