Structure Database (LMSD)
Common Name
3Z-dodecenedioic acid
Systematic Name
3Z-dodecene-1,12-dioic acid
Synonyms
LM ID
LMFA01170137
Formula
Exact Mass
Calculate m/z
228.13616
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 3Z-dodecenedioic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
Nat Prod Rep, 1998
DOI:
10.1039/A815607Y
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
Other Databases
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
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Created at
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Updated at
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