Structure Database (LMSD)

Common Name
Avermectin B2a
Systematic Name
Synonyms
LM ID
LMPK04000022
Formula
C48H74O15
Exact Mass
Calculate m/z
890.502775
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)
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)
CCC(C)[C@@H]1[C@@H](C)[C@H](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)O

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

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Created at
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Updated at
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