Structure database (LMSD)

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LM IDLMPK04000024
Common NameAvermectin B1a (W)
Systematic Name-
Synonyms-
Exact Mass
872.4922 (neutral)    Calculate m/z:
FormulaC48H72O14
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID6858006
KEGG IDC11983
InChIKeyRRZXIRBKKLTSOM-VDYLCOMISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(
4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22
-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,
30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26-,28-,30
-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/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](O)C(C)=C[C@H]([C@]45O)C(O[C@H]4C[C@H](O[C@]5(O[C@@H]([C@@H](C)C=C5)C
(CC)C)C4)CC=C3C)=O)C)O[C@H]2C)O1)OC)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms62Rings7Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
859.66Topological Polar
Surface Area
182.48Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
14
 logP10.24Molar
Refractivity
235.99