Structure Database (LMSD)

Common Name
Avermectin B2b
Systematic Name
Synonyms
LM ID
LMPK04000018
Formula
C47H72O15
Exact Mass
Calculate m/z
876.487125
Status
Active
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)
ZPAKHHSWIYDSBJ-YAGODIQJSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
CC(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
C11959
CHEBI ID
29543
PubChem CID
11953974

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 7
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 853.79
Topological Polar Surface Area 202.71
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 15
logP 9.34
Molar Refractivity 233.37

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Created at
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Updated at
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