Structure Database (LMSD)

OH O
Common Name
trans-alpha-octenoic acid
Systematic Name
2E-octenoic acid
Synonyms
  • trans-2-octenoic acid
  • C8:1n-6
LM ID
LMFA01030018
Formula
C8H14O2
Exact Mass
Calculate m/z
142.09938
Sum Composition
FA 8:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
CWMPPVPFLSZGCY-VOTSOKGWSA-N
InChi (Click to copy)
InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
SMILES (Click to copy)
C(CCC)C/C=C/C(=O)O

References

Other Databases

HMDB ID
HMDB0001568
CHEBI ID
86544
LIPIDBANK ID
DFA0057
PubChem CID
5282714

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

Reactions

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Reactions graph legend

Admin

Created at
-
Updated at
25th Apr 2022