Structure Database (LMSD)

Common Name
trans-beta-octenoic acid
Systematic Name
3E-octenoic acid
Synonyms
  • trans-3-octenoic acid
  • C8:1n-5
LM ID
LMFA01030020
Formula
C8H14O2
Exact Mass
Calculate m/z
142.09938
Sum Composition
FA 8:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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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

String Representations

InChiKey (Click to copy)
IWPOSDLLFZKGOW-AATRIKPKSA-N
InChi (Click to copy)
InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h5-6H,2-4,7H2,1H3,(H,9,10)/b6-5+
SMILES (Click to copy)
C(CCC)/C=C/CC(=O)O

Other Databases

CHEBI ID
180313
LIPIDBANK ID
DFA0059
PubChem CID
5282716

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 159.26
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 2.21
Molar Refractivity 40.92

Admin

Created at
-
Updated at
25th Apr 2022