Structure database (LMSD)

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LM IDLMFA07020002
Common Name2-(9R-(15Z-docosenoyloxy)-3-methyl-2Z-decenoyloxy)-ethanesulfonic acid
Systematic Name2-(9R-(15Z-docosenoyloxy)-3-methyl-2Z-decenoyloxy)-ethanesulfonic acid
Synonyms-
Exact Mass
628.4373 (neutral)    Calculate m/z:
FormulaC35H64O7S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax diesters [FA0702]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID10261023
InChIKeyUVAQPIXHYOHSAY-XOTFYESOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C35H64O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-34(3
6)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
SMILESC(/C=C(/C)\CCCCC[C@H](OC(CCCCCCCCCCCCC/C=C\CCCCCC)=O)C)(=O)OCCS(O)(=O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms43Rings0Aromatic Rings0Rotatable Bonds32
 van der Waals
Molecular Volume
683.54Topological Polar
Surface Area
106.97Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
7
 logP11.95Molar
Refractivity
179.09