Structure Database (LMSD)

Common Name
22:1(5Z)(9Me,13Me,17Me,21Me)
Systematic Name
9,13,17,21-tetramethyl-5Z-docosenoic acid
Synonyms
LM ID
LMPR0104010028
Status
Active
Exact Mass
Calculate m/z
394.38108
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)
PGZQYUXXHFRSFY-SREVYHEPSA-N
InChi (Click to copy)
InChI=1S/C26H50O2/c1-22(2)14-11-16-24(4)18-13-20-25(5)19-12-17-23(3)15-9-7-6-8-10-21-26(27)28/h6-7,22-25H,8-21H2,1-5H3,(H,27,28)/b7-6-
SMILES (Click to copy)
C(CCC/C=C\CCC(C)CCCC(C)CCCC(C)CCCC(C)C)(=O)O

References

Reference
Lipid compounds of freshwater sponges:
family Spongillidae, class Demospongiae
Valery M. Dembitsky,Tomas Rezanka and Morris Srebnik
Chemistry and Physics of Lipids
Volume 123, Issue 2, April 2003,117-155
and references therein

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lubomirskia baikalensis (#289074)
Demospongiae (#6042)
Lipid compounds of freshwater sponges: family Spongillidae, class Demospongiae.,
Chem Phys Lipids, 2003
Pubmed ID: 12691847

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 470.66
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.65
Molar Refractivity 123.74

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Created at
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Updated at
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