Structure database (LMSD)

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LM IDLMPK04000019
Common NameAvermectin A2b (W)
Systematic Name-
Synonyms-
Exact Mass
890.5028 (neutral)    Calculate m/z:
FormulaC48H74O15
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID11953975
KEGG IDC11960
InChIKeyQUTFLJHOCPQPEW-WUSILSRKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C48H74O15/c1-24(2)41-28(6)35(49)22-47(63-41)21-33-18-32(62-47)16-15-26(
4)42(60-39-20-37(54-10)44(30(8)58-39)61-38-19-36(53-9)40(50)29(7)57-38)25(3)13-1
2-14-31-23-56-45-43(55-11)27(5)17-34(46(51)59-33)48(31,45)52/h12-15,17,24-25,28-
30,32-45,49-50,52H,16,18-23H2,1-11H3/b13-12+,26-15+,31-14+/t25-,28-,29-,30-,32+,
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](O[C@@H]4O[C@@
H](C)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](OC)C6)[C@@H](OC)C4)C(C)=CC[C@H](C3)O
1)C)CO5)O)[H])OC)C)=O)C[C@H](O)[C@@H]([C@H](O2)C(C)C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms63Rings7Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
871.09Topological Polar
Surface Area
191.71Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
15
 logP9.99Molar
Refractivity
238.16