Structure Database (LMSD)

Br O OH
Common Name
3-bromo-2Z-heptenoic acid
Systematic Name
3-bromo-2Z-heptenoic acid
Synonyms
LM ID
LMFA01090001
Formula
C7H11O2Br
Exact Mass
Calculate m/z
205.994241
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]
Halogenated fatty acids [FA0109]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
ZWQSWMXYEPWSRT-WAYWQWQTSA-N
InChi (Click to copy)
InChI=1S/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/b6-5-
SMILES (Click to copy)
C(C)CC/C(/Br)=C/C(O)=O

References

Other Databases

KEGG ID
C13793
CHEBI ID
34329
PubChem CID
5282258

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 161.24
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 2.54
Molar Refractivity 44.17

Admin

Created at
-
Updated at
14th Dec 2023