Structure database (LMSD)

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LM IDLMFA07020004
Common Name2-(9R-(tricosanoyloxy)-3-methyl-2Z-decenoyloxy)-ethanesulfonic acid
Systematic Name2-(9R-(tricosanoyloxy)-3-methyl-2Z-decenoyloxy)-ethanesulfonic acid
Synonyms-
Exact Mass
644.4686 (neutral)    Calculate m/z:
FormulaC36H68O7S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax diesters [FA0702]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID10261025
InChIKeyXIWJZXRHSHGJQJ-GZPNODSSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C36H68O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-3
5(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
SMILESC(/C=C(/C)\CCCCC[C@H](OC(CCCCCCCCCCCCCCCCCCCCCC)=O)C)(=O)OCCS(O)(=O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms44Rings0Aromatic Rings0Rotatable Bonds34
 van der Waals
Molecular Volume
703.48Topological Polar
Surface Area
106.97Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
7
 logP12.57Molar
Refractivity
183.80