Structure Database (LMSD)

O OH
Common Name
22:1(5Z)(9Me,13Me,17Me,21Me)
Systematic Name
9,13,17,21-tetramethyl-5Z-docosenoic acid
Synonyms
LM ID
LMPR0104010028
Formula
C26H50O2
Exact Mass
Calculate m/z
394.38108
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]

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

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
52929820

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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Updated at
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