Structure Database (LMSD)

Systematic Name
5Z,8Z,11Z,14Z,17Z,20Z-docosahexaenoic acid
Synonyms
  • Docosahexaenoic acid
  • C22:6n-2,5,8,11,14,17
  • Docosahexaenoate
  • 5Z,8Z,11Z,14Z,17Z,20Z-docosahexaenoate
LM ID
LMFA01031176
Formula
C22H32O2
Exact Mass
Calculate m/z
328.24023
Sum Composition
FA 22:6
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 graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Kamptosoma (#2567185)
Echinoidea (#7625)
Fatty Acids of Abyssal Echinodermata, the Sea Star Eremicaster vicinus and the Sea Urchin Kamptosoma abyssale: A New Polyunsaturated Fatty Acid Detected, 22:6(n-2).,
Lipids, 2020
Pubmed ID: 32101331

String Representations

InChiKey (Click to copy)
GZJLLYHBALOKEX-HJNPUEAESA-N
InChi (Click to copy)
InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-3,5-6,8-9,11-12,14-15,17-18H,4,7,10,13,16,19-21H2,1H3,(H,23,24)/b3-2-,6-5-,9-8-,12-11-,15-14-,18-17-
SMILES (Click to copy)
C(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C)(=O)O

Other Databases

PubChem CID
14718361

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 388.26
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.55
Molar Refractivity 105.09

Admin

Created at
12th Mar 2020
Updated at
25th Apr 2022