Structure database (LMSD)

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LM IDLMPK04000018
Common NameAvermectin B2b (W)
Systematic Name-
Synonyms-
Exact Mass
876.4871 (neutral)    Calculate m/z:
FormulaC47H72O15
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID11953974
KEGG IDC11959
CHEBI ID29543
InChIKeyZPAKHHSWIYDSBJ-YAGODIQJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C47H72O15/c1-23(2)41-27(6)34(48)21-46(62-41)20-32-17-31(61-46)15-14-25(4)42(24(3)12-11-13-30-22-55-44-39(49)26(5)16-33(45(51)58-32)47(30,44)52)59-38-19-36(54-10)43(29(8)57-38)60-37-18-35(53-9)40(50)28(7)56-37/h11-14,16,23-24,27-29,31-44,48-50,52H,15,17-22H2,1-10H3/b12-11+,25-14+,30-13+/t24-,27-,28-,29-,31+,32-,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46-,47+/m0/s1
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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])O)C)=O)C[C@H](O)[C@@H]([C@H](O2)C(C)C)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms62Rings7Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
853.79Topological Polar
Surface Area
202.71Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
15
 logP9.34Molar
Refractivity
233.37