Structure Database (LMSD)

Common Name
29:2(5Z,9Z)(22Me)
Systematic Name
22-methyl-5Z,9Z-nonacosadienoic acid
Synonyms
LM ID
LMFA01020376
Formula
C30H56O2
Exact Mass
Calculate m/z
448.428031
Sum Composition
FA 30:2
Status
Curated
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
Baikalospongia bacillifera (#83851)
Demospongiae (#6042)
Lipid compounds of freshwater sponges: family Spongillidae, class Demospongiae.,
Chem Phys Lipids, 2003
Pubmed ID: 12691847

String Representations

InChiKey (Click to copy)
CIDYATGWQIHNDB-CCVDTEMHSA-N
InChi (Click to copy)
InChI=1S/C30H56O2/c1-3-4-5-20-23-26-29(2)27-24-21-18-16-14-12-10-8-6-7-9-11-13-15-17-19-22-25-28-30(31)32/h9,11,17,19,29H,3-8,10,12-16,18,20-28H2,1-2H3,(H,31,32)/b11-9-,19-17-
SMILES (Click to copy)
C(CCC/C=C\CC/C=C\CCCCCCCCCCCC(C)CCCCCCC)(=O)O

Other Databases

PubChem CID
52921790

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 0
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 537.22
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 10.42
Molar Refractivity 142.33

Admin

Created at
-
Updated at
-