Structure Database (LMSD)

Common Name
2-(9R-(tricosanoyloxy)-3-methyl-2Z-decenoyloxy)-ethanesulfonic acid
Systematic Name
2-(9R-(tricosanoyloxy)-3-methyl-2Z-decenoyloxy)-ethanesulfonic acid
Synonyms
LM ID
LMFA07020004
Formula
C36H68O7S
Exact Mass
Calculate m/z
644.468577
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax diesters [FA0702]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
XIWJZXRHSHGJQJ-GZPNODSSSA-N
InChi (Click to copy)
InChI=1S/C36H68O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-35(37)43-34(3)28-25-23-24-27-33(2)32-36(38)42-30-31-44(39,40)41/h32,34H,4-31H2,1-3H3,(H,39,40,41)/b33-32-/t34-/m1/s1
SMILES (Click to copy)
C(/C=C(/C)\CCCCC[C@H](OC(CCCCCCCCCCCCCCCCCCCCCC)=O)C)(=O)OCCS(O)(=O)=O

Other Databases

PubChem CID
10261025

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 703.48
Topological Polar Surface Area 106.97
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 12.57
Molar Refractivity 183.80

Admin

Created at
-
Updated at
25th Aug 2021