Structure Database (LMSD)

O HO HO O O O O OH H O O HO O O O O
Common Name
Avermectin B2a
Systematic Name
Synonyms
LM ID
LMPK04000022
Formula
C48H74O15
Exact Mass
Calculate m/z
890.502775
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
CWGATOJEFAKFBK-QJDTYEMPSA-N
InChi (Click to copy)
InChI=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-,30-,32+,33-,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47-,48+/m0/s1
SMILES (Click to copy)
[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

References

Other Databases

Wikipedia
Avermectin
KEGG ID
C11975
CHEBI ID
29540
PubChem CID
11953986

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 7
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 871.09
Topological Polar Surface Area 202.71
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 15
logP 9.73
Molar Refractivity 237.98

Admin

Created at
-
Updated at
-