Structure Database (LMSD)

Common Name
2-(9R-(15Z-docosenoyloxy)-3-methyl-2Z-decenoyloxy)-ethanesulfonic acid
Systematic Name
2-(9R-(15Z-docosenoyloxy)-3-methyl-2Z-decenoyloxy)-ethanesulfonic acid
Synonyms
LM ID
LMFA07020002
Formula
C35H64O7S
Exact Mass
Calculate m/z
628.437277
Status
Curated
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)
UVAQPIXHYOHSAY-XOTFYESOSA-N
InChi (Click to copy)
InChI=1S/C35H64O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-34(36)42-33(3)27-24-22-23-26-32(2)31-35(37)41-29-30-43(38,39)40/h9-10,31,33H,4-8,11-30H2,1-3H3,(H,38,39,40)/b10-9-,32-31-/t33-/m1/s1
SMILES (Click to copy)
C(/C=C(/C)\CCCCC[C@H](OC(CCCCCCCCCCCCC/C=C\CCCCCC)=O)C)(=O)OCCS(=O)(O)=O

Other Databases

CHEBI ID
186390
PubChem CID
10261023

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 683.54
Topological Polar Surface Area 106.97
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 11.95
Molar Refractivity 179.09

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Created at
-
Updated at
25th Aug 2021