Structure Database (LMSD)

OH O O HO
Common Name
3Z-dodecenedioic acid
Systematic Name
3Z-dodecene-1,12-dioic acid
Synonyms
LM ID
LMFA01170137
Formula
C12H20O4
Exact Mass
Calculate m/z
228.13616
Sum Composition
FA 12:2;O2
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]
Dicarboxylic acids [FA0117]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
KOJGUMRURQVAIH-ALCCZGGFSA-N
InChi (Click to copy)
InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h5,7H,1-4,6,8-10H2,(H,13,14)(H,15,16)/b7-5-
SMILES (Click to copy)
C(C/C=C\CCCCCCCC(O)=O)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ralstonia sp. (#54061)
Betaproteobacteria (#28216)
Fatty acids, fatty acid analogues and their derivatives,
Nat Prod Rep, 1998

Other Databases

CHEBI ID
187577
PubChem CID
24041568

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 243.4
Topological Polar Surface Area 74.6
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 2.83
Molar Refractivity 61.35

Admin

Created at
-
Updated at
-