Structure Database (LMSD)

Common Name
12E-docosenoic acid
Systematic Name
12E-docosenoic acid
Synonyms
LM ID
LMFA01031307
Formula
C22H42O2
Exact Mass
Calculate m/z
338.31848
Sum Composition
FA 22:1
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
Homo sapiens (#9606)
Mammalia (#40674)
Ozone-enabled fatty acid discovery reveals unexpected diversity in the human lipidome.,
Nat Commun, 2023
Pubmed ID: 37402773

String Representations

InChiKey (Click to copy)
XMABYTBFOIFDNU-ZHACJKMWSA-N
InChi (Click to copy)
InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h10-11H,2-9,12-21H2,1H3,(H,23,24)/b11-10+
SMILES (Click to copy)
C(CCCCCCCCCC/C=C/CCCCCCCCC)(=O)O

Other Databases

PubChem CID
14671634

Calculated Physicochemical Properties

Heavy Atoms 24
Rings
Aromatic Rings
Rotatable Bonds 19
Van der Waals Molecular Volume 401.46
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.67
Molar Refractivity 105.56

Admin

Created at
14th Jul 2023
Updated at
14th Jul 2023