Structure Database (LMSD)

Common Name
Avermectin B1a
Systematic Name
Synonyms
LM ID
LMPK04000024
Formula
C48H72O14
Exact Mass
Calculate m/z
872.49221
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
RRZXIRBKKLTSOM-VDYLCOMISA-N
InChi (Click to copy)
InChI=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 (Click to copy)
CCC(C)[C@@H]1[C@@H](C)C=C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@H]([C@@H](C)/C=C/C=C/4\CO[C@@H]5[C@@H](C(=C[C@@H](C(=O)O3)[C@]45O)C)O)O[C@H]3C[C@@H]([C@H]([C@H](C)O3)O[C@H]3C[C@@H]([C@H]([C@H](C)O3)O)OC)OC)O2)O1

Other Databases

Wikipedia
Avermectin
KEGG ID
C11983
PubChem CID
6858006

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 7
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 859.66
Topological Polar Surface Area 182.48
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 14
logP 10.24
Molar Refractivity 235.99

Admin

Created at
-
Updated at
-