Structure Database (LMSD)

Common Name
28:2(5Z,9Z)(22Me)
Systematic Name
22-methyl-5Z,9Z-octacosadienoic acid
Synonyms
LM ID
LMFA01020375
Formula
C29H54O2
Exact Mass
Calculate m/z
434.41238
Sum Composition
FA 29:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aplysina fistularis (#202113)
Demospongiae (#6042)
Lipid compounds of freshwater sponges: family Spongillidae, class Demospongiae.,
Chem Phys Lipids, 2003
Pubmed ID: 12691847

String Representations

InChiKey (Click to copy)
KENISCOZQBFTGB-CCVDTEMHSA-N
InChi (Click to copy)
InChI=1S/C29H54O2/c1-3-4-5-22-25-28(2)26-23-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-24-27-29(30)31/h9,11,17,19,28H,3-8,10,12-16,18,20-27H2,1-2H3,(H,30,31)/b11-9-,19-17-
SMILES (Click to copy)
C(CCC/C=C\CC/C=C\CCCCCCCCCCCC(C)CCCCCC)(=O)O

Other Databases

PubChem CID
23425854

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 0
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 519.92
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 10.03
Molar Refractivity 137.71

Admin

Created at
-
Updated at
-