Structure Database (LMSD)

Common Name
Avermectin B1b
Systematic Name
Synonyms
LM ID
LMPK04000020
Formula
C47H70O14
Exact Mass
Calculate m/z
858.47656
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Macrolides and lactone polyketides [PK04]

String Representations

InChiKey (Click to copy)
ZFUKERYTFURFGA-PVVXTEPVSA-N
InChi (Click to copy)
InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1
SMILES (Click to copy)
[C@@]12(C=C[C@@H]([C@H](O1)C(C)C)C)O[C@H]1C[C@@H](C2)OC([C@@H]2C=C([C@H]([C@@]3([C@]2(C(=CC=C[C@@H]([C@@H](C(C)=CC1)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC)C2)[C@@H](OC)C1)C)CO3)O)[H])O)C)=O

Other Databases

Wikipedia
Avermectin
KEGG ID
C11967
CHEBI ID
29537
PubChem CID
6858005
Cayman ID
17453

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 7
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 842.36
Topological Polar Surface Area 182.48
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 14
logP 9.85
Molar Refractivity 231.37

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Created at
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Updated at
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