Structure Database (LMSD)

Common Name
13-eicosenoic acid
Systematic Name
13E-eicosenoic acid
Synonyms
  • C20:1n-7
LM ID
LMFA01030366
Formula
C20H38O2
Exact Mass
Calculate m/z
310.28718
Sum Composition
FA 20:1
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 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)
URXZXNYJPAJJOQ-BQYQJAHWSA-N
InChi (Click to copy)
InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-8H,2-6,9-19H2,1H3,(H,21,22)/b8-7+
SMILES (Click to copy)
C(CCCCCCCCCCC/C=C/CCCCCC)(=O)O

Other Databases

LIPIDAT ID
3532
CHEBI ID
180279
PubChem CID
5312517

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 366.86
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.89
Molar Refractivity 96.32

Admin

Created at
-
Updated at
16th Jul 2023