Structure Database (LMSD)

Systematic Name
Heneicosa-5Z,8Z,11Z,14Z-tetraenoic acid
Synonyms
LM ID
LMFA01031274
Formula
C21H34O2
Exact Mass
Calculate m/z
318.25588
Sum Composition
FA 21:4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Reactions

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ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Scaphander lignarius (#413665)
Gastropoda (#6448)
Characterization and cytotoxicity studies of the rare 21:4 n-7 acid and other polyunsaturated fatty acids from the marine opisthobranch Scaphander lignarius, isolated using bioassay guided fractionation.,
Mar Drugs, 2012
Pubmed ID: 23342390

String Representations

InChiKey (Click to copy)
XUTVYIBVBKBHHN-ZKWNWVNESA-N
InChi (Click to copy)
InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h7-8,10-11,13-14,16-17H,2-6,9,12,15,18-20H2,1H3,(H,22,23)/b8-7-,11-10-,14-13-,17-16-
SMILES (Click to copy)
C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC)(=O)O

Other Databases

PubChem CID
10591671

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 376.24
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.61
Molar Refractivity 100.66

Admin

Created at
19th May 2022
Updated at
19th May 2022