Structure Database (LMSD)

Common Name
2-(9R-(15Z-docosenoyloxy)-3-methyl-2Z-decenoyloxy)-ethanesulfonic acid
Systematic Name
2-(9R-(15Z-docosenoyloxy)-3-methyl-2Z-decenoyloxy)-ethanesulfonic acid
Synonyms
LM ID
LMFA07020002
Status
Active
Exact Mass
Calculate m/z
628.437277
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
UVAQPIXHYOHSAY-XOTFYESOSA-N
InChi (Click to copy)
InChI=1S/C35H64O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-34(36)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
SMILES (Click to copy)
C(/C=C(/C)\CCCCC[C@H](OC(CCCCCCCCCCCCC/C=C\CCCCCC)=O)C)(=O)OCCS(=O)(O)=O

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 683.54
Topological Polar Surface Area 106.97
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 11.95
Molar Refractivity 179.09

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Created at
-
Updated at
25th Aug 2021