Structure database (LMSD)

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LM IDLMPK04000025
Common NameAvermectin A1a (W)
Systematic Name-
Synonyms-
Exact Mass
886.5079 (neutral)    Calculate m/z:
FormulaC49H74O14
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID11239973
KEGG IDC11984
InChIKeyAFSHKCWTGFDXJR-BWFQMGBFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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)14-1
3-15-33-25-56-46-44(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[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
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms63Rings7Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
876.96Topological Polar
Surface Area
171.48Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
14
 logP10.90Molar
Refractivity
240.78