Structure Database (LMSD)

Common Name
Avermectin A2b
Systematic Name
Synonyms
LM ID
LMPK04000019
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)
QUTFLJHOCPQPEW-WUSILSRKSA-N
InChi (Click to copy)
InChI=1S/C48H74O15/c1-24(2)41-28(6)35(49)22-47(63-41)21-33-18-32(62-47)16-15-26(4)42(60-39-20-37(54-10)44(30(8)58-39)61-38-19-36(53-9)40(50)29(7)57-38)25(3)13-12-14-31-23-56-45-43(55-11)27(5)17-34(46(51)59-33)48(31,45)52/h12-15,17,24-25,28-30,32-45,49-50,52H,16,18-23H2,1-11H3/b13-12+,26-15+,31-14+/t25-,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)
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)OC)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
C11960
CHEBI ID
29531
PubChem CID
11953975

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 191.71
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 15
logP 9.99
Molar Refractivity 238.16

Admin

Created at
-
Updated at
-