Structure Database (LMSD)

O HO O O S O O O
Common Name
1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonic acid
Systematic Name
1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonic acid
Synonyms
LM ID
LMFA07010721
Formula
C20H38O7S
Exact Mass
Calculate m/z
422.233827
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
HNSDLXPSAYFUHK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)
SMILES (Click to copy)
O=C(C(S(O)(=O)=O)CC(OCC(CCCC)CC)=O)OCC(CCCC)CC

References

Other Databases

KEGG ID
C07874
HMDB ID
HMDB0032386
CHEBI ID
534
PubChem CID
11339

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 429.32
Topological Polar Surface Area 106.97
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 6.26
Molar Refractivity 109.88

Admin

Created at
-
Updated at
-