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Showing NP-Card for trans-Aconitic acid (NP0000677)

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Record Information
Version1.0
Created at2005-11-16 15:48:42 UTC
Updated at2024-04-19 10:08:33 UTC
NP-MRD IDNP0000677
Secondary Accession NumbersNone
Natural Product Identification
Common Nametrans-Aconitic acid
DescriptionTrans-Aconitic acid, also known as trans-aconitate or (e)-aconitic acid, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Trans-Aconitic acid exists in all living species, ranging from bacteria to humans. Trans-Aconitic acid is a dry, musty, and nut tasting compound. Outside of the human body, trans-aconitic acid has been detected, but not quantified in several different foods, such as garden tomato fruits, root vegetables, soy beans, and rices. Trans-Aconitic acid is normally present in human urine, and it has been suggested that is present in larger amounts with Reye's syndrome and organic aciduria. Trans-Aconitic acid in the urine is a biomarker for the consumption of soy products. Trans-Aconitic acid is a substrate of enzyme trans-Aconitic acid 2-methyltransferase (EC2.1.1.144).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0000677 (trans-Aconitic acid)


  Mrv1652305271900312D          

 12 11  0  0  0  0            999 V2000
   13.3834   -6.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6689   -4.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6689   -5.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3834   -2.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2414   -3.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5268   -5.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0979   -5.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0979   -4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8124   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3834   -5.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3834   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5268   -4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
Download

3D MOL for NP0000677 (trans-Aconitic acid)

HMDB0000958
     RDKit          3D
trans-Aconitic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.3343   -3.1983   -0.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898   -1.9337   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682   -1.2433   -0.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -1.4481   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215   -0.2070   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    0.8774   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475    1.5626    1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711    1.1945    2.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    2.6279    1.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    0.1289   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251    1.2971    0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -0.8666   -0.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066   -1.4283   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -2.1657   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    1.6815   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    0.7158   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683    3.0582    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668   -0.6528   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
  3 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
  9 17  1  0
 12 18  1  0
M  END
Download

3D SDF for NP0000677 (trans-Aconitic acid)


  Mrv1652305271900312D          

 12 11  0  0  0  0            999 V2000
   13.3834   -6.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6689   -4.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6689   -5.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3834   -2.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2414   -3.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5268   -5.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0979   -5.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0979   -4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8124   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3834   -5.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3834   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5268   -4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0000677

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C\C(=C/C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+

> <INCHI_KEY>
GTZCVFVGUGFEME-HNQUOIGGSA-N

> <FORMULA>
C6H6O6

> <MOLECULAR_WEIGHT>
174.1082

> <EXACT_MASS>
174.016437924

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.9564343716318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-prop-1-ene-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.521036942

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.787966109115829

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.145216334617251

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
35.2305

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans aconitic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0000677 (trans-Aconitic acid)

HMDB0000958
     RDKit          3D
trans-Aconitic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
   -1.3343   -3.1983   -0.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898   -1.9337   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682   -1.2433   -0.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -1.4481   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215   -0.2070   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    0.8774   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475    1.5626    1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711    1.1945    2.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935    2.6279    1.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    0.1289   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251    1.2971    0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -0.8666   -0.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066   -1.4283   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -2.1657   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    1.6815   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    0.7158   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683    3.0582    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668   -0.6528   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
  3 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
  9 17  1  0
 12 18  1  0
M  END
Download

PDB for NP0000677 (trans-Aconitic acid)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      24.982 -11.695   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      23.649  -7.845   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      23.649  -9.385   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      24.982  -5.535   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      30.317  -7.075   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      28.983  -9.385   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      26.316  -9.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.316  -7.845   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.650  -7.075   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.982 -10.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.982  -7.075   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.983  -7.845   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5   12                                                            
CONECT    6   12                                                            
CONECT    7    8   10                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   12                                                       
CONECT   10    1    3    7                                                  
CONECT   11    2    4    8                                                  
CONECT   12    5    6    9                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for NP0000677 (trans-Aconitic acid)

COMPND    HMDB0000958
HETATM    1  O1  UNL     1      -1.334  -3.198  -0.691  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.190  -1.934  -0.512  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.368  -1.243  -0.484  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.157  -1.448  -0.370  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.522  -0.207  -0.186  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.440   0.877  -0.100  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.347   1.563   1.240  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.471   1.194   2.114  1.00  0.00           O  
HETATM    9  O4  UNL     1      -1.193   2.628   1.505  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.961   0.129  -0.058  1.00  0.00           C  
HETATM   11  O5  UNL     1       2.325   1.297   0.117  1.00  0.00           O  
HETATM   12  O6  UNL     1       2.930  -0.867  -0.132  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.107  -1.428  -1.131  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.008  -2.166  -0.416  1.00  0.00           H  
HETATM   15  H3  UNL     1      -0.040   1.682  -0.818  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.453   0.716  -0.429  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.768   3.058   0.793  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.867  -0.653  -0.443  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   13
CONECT    4    5    5   14
CONECT    5    6   10
CONECT    6    7   15   16
CONECT    7    8    8    9
CONECT    9   17
CONECT   10   11   11   12
CONECT   12   18
END
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SMILES for NP0000677 (trans-Aconitic acid)

OC(=O)C\C(=C/C(O)=O)C(O)=O
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INCHI for NP0000677 (trans-Aconitic acid)

InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
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View in JSmol
Synonyms
ValueSource
(1E)-1-Propene-1,2,3-tricarboxylic acidChEBI
(e)-1-Propene-1,2,3-tricarboxylic acidChEBI
(1E)-1-Propene-1,2,3-tricarboxylateGenerator
(e)-1-Propene-1,2,3-tricarboxylateGenerator
trans-AconitateGenerator
(1E)-Prop-1-ene-1,2,3-tricarboxylicHMDB
(1E)1-Propene-1,2,3-tricarboxylateHMDB
(1E)1-Propene-1,2,3-tricarboxylic acidHMDB
(e)-Aconitic acidHMDB
1-Propene-1-trans-2,3-tricarboxylic acidHMDB
1-trans-Propene-1,2,3-tricarboxylic acidHMDB
AcidHMDB
TRAHMDB
trans-1-Propene-1,2,3-tricarboxylic acidHMDB
trans-Propene-1,2,3-tricarboxylic acidHMDB
Acid, aconiticHMDB
Acid, adonicHMDB
Acid, carboxyglutaconicHMDB
Acid, citridicHMDB
Adonic acidHMDB
Achilleic acidHMDB
Acid, aconticHMDB
Acid, pyrocitricHMDB
Carboxyglutaconic acidHMDB
Equisetic acidHMDB
Pyrocitric acidHMDB
Acid, achilleicHMDB
Acid, equiseticHMDB
AconitateHMDB
Citridic acidHMDB
Citridinic acidHMDB
Acid, citridinicHMDB
Aconitic acidHMDB
Acontic acidHMDB
Chemical FormulaC6H6O6
Average Mass174.1082 Da
Monoisotopic Mass174.01644 Da
IUPAC Name(1E)-prop-1-ene-1,2,3-tricarboxylic acid
Traditional Nametrans aconitic acid
CAS Registry Number4023-65-8
SMILES
OC(=O)C\C(=C/C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
InChI KeyGTZCVFVGUGFEME-HNQUOIGGSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)Ahselim2022-02-17View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, experimental)Ahselim2022-02-17View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-01-30View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-01-30View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-01-30View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 201 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-01-30View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduMU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-01-30View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)bgnzk@missouri.eduNot AvailableNot Available2023-08-14View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)bgnzk@missouri.eduNot AvailableNot Available2023-08-14View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600.133705802 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201.216488466 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aconitum barbatumLOTUS Database
Aconitum japonicumLOTUS Database
Adonis vernalisLOTUS Database
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Arabidopsis thalianaLOTUS Database
Asarum europaeumLOTUS Database
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
Capsicum annuumLOTUS Database
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Daphnia magnaLOTUS Database
Dromaius novaehollandiaeFooDB
Echinochloa oryzoidesLOTUS Database
Echinodorus grandiflorusLOTUS Database
Equus caballusFooDB
Fasciola hepaticaLOTUS Database
Gallus gallusFooDB
Glycine maxFooDB
Helinus integrifoliusLOTUS Database
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Oryza sativaFooDB
Ovis ariesFooDB
Paraburkholderia phymatum-
PhasianidaeFooDB
Phasianus colchicusFooDB
Populus tremulaLOTUS Database
Ribes rubrumLOTUS Database
Saccharum officinarumLOTUS Database
Solanum lycopersicum var. lycopersicumFooDB
Stratiotes aloidesLOTUS Database
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Vaccinium macrocarponLOTUS Database
Species Where Detected
Species NameSourceReference
Homo sapiens (Urine)KNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point187 - 191 °CNot Available
Boiling Point542.00 to 543.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility472.5 mg/mLNot Available
LogP-0.140The Good Scents Company Information System
Predicted Properties
PropertyValueSource
Water Solubility6.72 g/LALOGPS
logP-0.41ALOGPS
logP-0.52ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)3.15ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.9 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.23 m³·mol⁻¹ChemAxon
Polarizability13.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0000958
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008305
KNApSAcK IDC00052231
Chemspider ID392201
KEGG Compound IDC02341
BioCyc IDCPD-225
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound444212
PDB IDNot Available
ChEBI ID32806
Good Scents IDrw1001681
References
General References
  1. Tanaka K, Hine DG: Compilation of gas chromatographic retention indices of 163 metabolically important organic acids, and their use in detection of patients with organic acidurias. J Chromatogr. 1982 Apr 30;239:301-22. [PubMed:7096501 ]
  2. Tsai MY, Oliphant C, Josephson MW: Identification of metabolites diagnostic for organic acidurias by simultaneous dual-column capillary gas chromatography. J Chromatogr. 1985 May 31;341(1):1-10. [PubMed:4019674 ]
  3. Koide K, Toyama J, Inoue N, Koshikawa S, Akizawa T, Takahashi K, Hidaka S, Yamane Y, Shinoda K, Nakao M, et al.: [Uremic peak 2a in high performance liquid chromatography--acidic components and their membrane permeability]. Nihon Jinzo Gakkai Shi. 1986 Nov;28(11):1481-9. [PubMed:2950263 ]
  4. Brauer D, Teel MR: Metabolism of trans-Aconitic Acid in Maize : II. Regulatory Properties of Two Compartmented Forms of Citrate Dehydrase. Plant Physiol. 1982 Sep;70(3):723-7. doi: 10.1104/pp.70.3.723. [PubMed:16662564 ]
  5. Tachibana S, Meeuse BJ: Isolation of trans-Aconitic Acid from the Moss Mnium affine. Science. 1960 Dec 2;132(3440):1671. doi: 10.1126/science.132.3440.1671. [PubMed:17747267 ]
  6. Yang J, Chu Y, Li Z, Zhang Y: Effective removal of heavy metals by nanosized hydrous zirconia composite hydrogel and adsorption behavior study. Environ Sci Pollut Res Int. 2018 Nov;25(33):33464-33477. doi: 10.1007/s11356-018-3273-7. Epub 2018 Sep 28. [PubMed:30267341 ]