Structure database (LMSD)

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LM IDLMPK04000022
Common NameAvermectin B2a (W)
Systematic Name-
Synonyms-
Exact Mass
890.5028 (neutral)    Calculate m/z:
FormulaC48H74O15
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID11953986
KEGG IDC11975
InChIKeyCWGATOJEFAKFBK-QJDTYEMPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C48H74O15/c1-11-24(2)43-28(6)35(49)22-47(63-43)21-33-18-32(62-47)16-15-
26(4)42(25(3)13-12-14-31-23-56-45-40(50)27(5)17-34(46(52)59-33)48(31,45)53)60-39
-20-37(55-10)44(30(8)58-39)61-38-19-36(54-9)41(51)29(7)57-38/h12-15,17,24-25,28-
30,32-45,49-51,53H,11,16,18-23H2,1-10H3/b13-12+,26-15+,31-14+/t24?,25-,28-,29-,3
0-,32+,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](OC)C[C@@H](O1)O[C@@H]1[C@@H](OC)C[C@H](O[C@H]2[C@H](C=CC=
C3CO[C@]4([H])[C@H](O)C(C)=C[C@H]([C@]34O)C(O[C@H]3C[C@H](O[C@]4(O[C@H](C(CC)C)[
C@@H](C)[C@@H](O)C4)C3)CC=C2C)=O)C)O[C@H]1C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms63Rings7Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
871.09Topological Polar
Surface Area
202.71Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
15
 logP9.73Molar
Refractivity
237.98