Structure Database (LMSD)

Common Name
2-(9R-(5Z,9Z-tetracosadienoyloxy)-3-methyl-2Z-decenoyloxy)-ethanesulfonic acid
Systematic Name
2-(9R-(5Z,9Z-tetracosadienoyloxy)-3-methyl-2Z-decenoyloxy)-ethanesulfonic acid
Synonyms
LM ID
LMFA07020003
Formula
C37H66O7S
Exact Mass
Calculate m/z
654.452927
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)
QNNUVKRGBFRFBP-NDPCNFGJSA-N
InChi (Click to copy)
InChI=1S/C37H66O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-36(38)44-35(3)29-26-24-25-28-34(2)33-37(39)43-31-32-45(40,41)42/h17-18,21-22,33,35H,4-16,19-20,23-32H2,1-3H3,(H,40,41,42)/b18-17-,22-21-,34-33-/t35-/m1/s1
SMILES (Click to copy)
C(/C=C(/C)\CCCCC[C@H](OC(CCC/C=C\CC/C=C\CCCCCCCCCCCCCC)=O)C)(=O)OCCS(O)(=O)=O

Other Databases

PubChem CID
10261024

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 715.50
Topological Polar Surface Area 106.97
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 12.51
Molar Refractivity 188.23

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Created at
-
Updated at
25th Aug 2021