Structure Database (LMSD)
Common Name
Dichotellate A
Systematic Name
Methyl 12R-(3-methylbutanoyloxy)-5Z,8E,10E,14Z-eicosatetraenoate
Synonyms
LM ID
LMFA03000012
Formula
Exact Mass
Calculate m/z
418.30831
Sum Composition
Status
Active
3D model of Dichotellate A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
OKHPUUNJBPCHEJ-CFDCDSIPSA-N
InChi (Click to copy)
InChI=1S/C26H42O4/c1-5-6-7-8-13-16-19-24(30-26(28)22-23(2)3)20-17-14-11-9-10-12-15-18-21-25(27)29-4/h10-14,16-17,20,23-24H,5-9,15,18-19,21-22H2,1-4H3/b12-10-,14-11+,16-13-,20-17+/t24-/m1/s1
SMILES (Click to copy)
C(=C/CCCC(=O)OC)/C/C=C/C=C/[C@H](OC(=O)CC(C)C)C/C=C\CCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
0
Aromatic Rings
0
Rotatable Bonds
19
Van der Waals Molecular Volume
477.68
Topological Polar Surface Area
52.60
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
4
logP
7.16
Molar Refractivity
125.65
Admin
Created at
-
Updated at
10th Feb 2021