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Showing metabocard for 3-2-carboxyphenylcatechol (HMDB0304114)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 07:17:48 UTC
Update Date2021-09-24 07:17:48 UTC
HMDB IDHMDB0304114
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-2-carboxyphenylcatechol
Description3-2-carboxyphenylcatechol is also known as cpc. 3-2-carboxyphenylcatechol is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 3-2-carboxyphenylcatechol can be found in a number of food items such as rocket salad (sspecies), winter squash, garlic, and okra, which makes 3-2-carboxyphenylcatechol a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304114 (3-2-carboxyphenylcatechol)


  Mrv1533005141521392D          

 17 18  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 15  1  0  0  0  0
 14 17  1  0  0  0  0
M  CHG  1   9  -1
M  END
Download

3D MOL for HMDB0304114 (3-2-carboxyphenylcatechol)

HMDB0304114
     RDKit          3D
3-2-carboxyphenylcatechol
 26 27  0  0  0  0  0  0  0  0999 V2000
    2.2721   -2.2920   -1.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -1.6775   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831   -2.1302   -1.5307 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.7775   -0.6144   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -0.3142   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221    0.7462    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    1.4976    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    1.1605    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498    0.1092    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437   -0.2554    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -1.4163    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -1.6434    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178   -0.7536    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027    0.4386   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7030    1.3383   -0.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    0.6539   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    1.8451   -0.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -0.8849   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656    1.0202    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751    2.3048    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159    1.7448    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -2.1057    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722   -2.5896    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -0.9268    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295    2.2101   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    2.5347   -1.2732 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
  9  4  1  0
 16 10  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 15 25  1  0
 17 26  1  0
M  CHG  1   3  -1
M  END
Download

3D SDF for HMDB0304114 (3-2-carboxyphenylcatechol)


  Mrv1533005141521392D          

 17 18  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 15  1  0  0  0  0
 14 17  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
HMDB0304114

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(O)C(=CC=C1)C1=CC=CC=C1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O4/c14-11-7-3-6-9(12(11)15)8-4-1-2-5-10(8)13(16)17/h1-7,14-15H,(H,16,17)/p-1

> <INCHI_KEY>
ZEPICJFODWLEJX-UHFFFAOYSA-M

> <FORMULA>
C13H9O4

> <MOLECULAR_WEIGHT>
229.212

> <EXACT_MASS>
229.05063235

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.093965353510118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,3-dihydroxyphenyl)benzoate

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.670923442666667

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.139336304835219

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5945755769936385

> <JCHEM_PKA_STRONGEST_BASIC>
-6.305192554086582

> <JCHEM_POLAR_SURFACE_AREA>
80.59

> <JCHEM_REFRACTIVITY>
73.2493

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,3-dihydroxyphenyl)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304114 (3-2-carboxyphenylcatechol)

HMDB0304114
     RDKit          3D
3-2-carboxyphenylcatechol
 26 27  0  0  0  0  0  0  0  0999 V2000
    2.2721   -2.2920   -1.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -1.6775   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831   -2.1302   -1.5307 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.7775   -0.6144   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -0.3142   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221    0.7462    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    1.4976    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    1.1605    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8498    0.1092    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437   -0.2554    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -1.4163    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -1.6434    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178   -0.7536    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027    0.4386   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7030    1.3383   -0.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    0.6539   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    1.8451   -0.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -0.8849   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656    1.0202    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751    2.3048    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159    1.7448    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -2.1057    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722   -2.5896    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -0.9268    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295    2.2101   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    2.5347   -1.2732 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
  9  4  1  0
 16 10  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 15 25  1  0
 17 26  1  0
M  CHG  1   3  -1
M  END
Download

PDB for HMDB0304114 (3-2-carboxyphenylcatechol)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O-1
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16   10                                                  
CONECT   16   15                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
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3D PDB for HMDB0304114 (3-2-carboxyphenylcatechol)

COMPND    HMDB0304114
HETATM    1  O1  UNL     1       2.272  -2.292  -1.947  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.346  -1.678  -1.292  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.083  -2.130  -1.531  1.00  0.00           O1-
HETATM    4  C2  UNL     1       1.778  -0.614  -0.428  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.144  -0.314  -0.348  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.522   0.746   0.462  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.592   1.498   1.175  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.260   1.160   1.062  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.850   0.109   0.268  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.544  -0.255   0.237  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.047  -1.416   0.763  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.413  -1.643   0.737  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.318  -0.754   0.202  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.803   0.439  -0.340  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.703   1.338  -0.881  1.00  0.00           O  
HETATM   16  C13 UNL     1      -1.458   0.654  -0.310  1.00  0.00           C  
HETATM   17  O4  UNL     1      -0.948   1.845  -0.858  1.00  0.00           O  
HETATM   18  H1  UNL     1       3.892  -0.885  -0.902  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.566   1.020   0.560  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.975   2.305   1.782  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.516   1.745   1.622  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.326  -2.106   1.181  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.772  -2.590   1.179  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.381  -0.927   0.182  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.529   2.210  -1.303  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.551   2.535  -1.273  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5    9
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10
CONECT   10   11   11   16
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   14   24
CONECT   14   15   16   16
CONECT   15   25
CONECT   16   17
CONECT   17   26
END
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SMILES for HMDB0304114 (3-2-carboxyphenylcatechol)

OC1=C(O)C(=CC=C1)C1=CC=CC=C1C([O-])=O
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INCHI for HMDB0304114 (3-2-carboxyphenylcatechol)

InChI=1S/C13H10O4/c14-11-7-3-6-9(12(11)15)8-4-1-2-5-10(8)13(16)17/h1-7,14-15H,(H,16,17)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2'-Carboxy-2-hydroxy-[1,1'-biphenyl]-3-olic acidGenerator
CPCMetaCyc
Chemical FormulaC13H9O4
Average Molecular Weight229.212
Monoisotopic Molecular Weight229.05063235
IUPAC Name2-(2,3-dihydroxyphenyl)benzoate
Traditional Name2-(2,3-dihydroxyphenyl)benzoate
CAS Registry NumberNot Available
SMILES
OC1=C(O)C(=CC=C1)C1=CC=CC=C1C([O-])=O
InChI Identifier
InChI=1S/C13H10O4/c14-11-7-3-6-9(12(11)15)8-4-1-2-5-10(8)13(16)17/h1-7,14-15H,(H,16,17)/p-1
InChI KeyZEPICJFODWLEJX-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Benzoic acid or derivatives
  • Benzoic acid
  • Benzoyl
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Organic anion
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.6ALOGPS
logP2.67ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.59ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.59 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity73.25 m³·mol⁻¹ChemAxon
Polarizability22.09 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+150.40232859911
AllCCS[M+H-H2O]+146.24332859911
AllCCS[M+Na]+155.38832859911
AllCCS[M+NH4]+154.27332859911
AllCCS[M-H]-147.21932859911
AllCCS[M+Na-2H]-146.86332859911
AllCCS[M+HCOO]-146.57532859911
DeepCCS[M+H]+147.56330932474
DeepCCS[M-H]-145.20530932474
DeepCCS[M-2H]-179.31430932474
DeepCCS[M+Na]+154.23430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-2-carboxyphenylcatechol 10V, Negative-QTOFsplash10-004r-0690000000-cef79cf1be2fdafb72762019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-2-carboxyphenylcatechol 20V, Negative-QTOFsplash10-000i-0930000000-5194c6f496ecded552232019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-2-carboxyphenylcatechol 40V, Negative-QTOFsplash10-0550-0900000000-d4c9d3fa428b9606e9d62019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030401
KNApSAcK IDNot Available
Chemspider ID7822296
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9543323
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available