Structure database (LMSD)

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LM IDLMPK04000021
Common NameAvermectin A1b (W)
Systematic Name-
Synonyms-
Exact Mass
872.4922 (neutral)    Calculate m/z:
FormulaC48H72O14
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID9940924
KEGG IDC11968
InChIKeyMNRHCELBXZARFX-OVBDMLLUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C48H72O14/c1-25(2)41-28(5)17-18-47(62-41)23-34-20-33(61-47)16-15-27(4)4
2(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)13-12-1
4-32-24-55-45-43(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[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
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms62Rings7Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
859.66Topological Polar
Surface Area
171.48Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
14
 logP10.51Molar
Refractivity
236.16