Structure database (LMSD)

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LM IDLMFA07020003
Common Name2-(9R-(5Z,9Z-tetracosadienoyloxy)-3-methyl-2Z-decenoyloxy)-ethanesulfonic acid
Systematic Name2-(9R-(5Z,9Z-tetracosadienoyloxy)-3-methyl-2Z-decenoyloxy)-ethanesulfonic acid
Synonyms-
Exact Mass
654.4529 (neutral)    Calculate m/z:
FormulaC37H66O7S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax diesters [FA0702]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID10261024
InChIKeyQNNUVKRGBFRFBP-NDPCNFGJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C37H66O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-3
0-36(38)44-35(3)29-26-24-25-28-34(2)33-37(39)43-31-32-45(40,41)42/h17-18,21-22,3
3,35H,4-16,19-20,23-32H2,1-3H3,(H,40,41,42)/b18-17-,22-21-,34-33-/t35-/m1/s1
SMILESC(/C=C(/C)\CCCCC[C@H](OC(CCC/C=C\CC/C=C\CCCCCCCCCCCCCC)=O)C)(=O)OCCS(O)(=O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms45Rings0Aromatic Rings0Rotatable Bonds33
 van der Waals
Molecular Volume
715.50Topological Polar
Surface Area
106.97Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
7
 logP12.51Molar
Refractivity
188.23