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Showing metabocard for 6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid (HMDB0245714)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:46:07 UTC
Update Date2021-09-26 22:54:20 UTC
HMDB IDHMDB0245714
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid
Description6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid, also known as 6-HMICA or 6H5mi2c, belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Based on a literature review a significant number of articles have been published on 6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-hydroxy-5-methoxy-1h-indole-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245714 (6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid)


  Mrv1652309112100462D          

 15 16  0  0  0  0            999 V2000
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245714 (6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid)

HMDB0245714
     RDKit          3D
6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.9063    0.7750   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -0.1900   -0.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779   -0.3827   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    0.4733    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    0.3698    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722    1.0714    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142    0.5041    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521    0.9471    1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456    1.9268    2.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8698    0.3361    1.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -0.5187    0.2047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885   -0.6335   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -1.4709   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -1.3845   -1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -2.2517   -2.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    0.9672    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823    0.6052   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    1.7584   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    1.2796    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    1.9208    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9744   -0.5976    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623   -1.1185   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080   -2.2593   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348   -2.1274   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  3  1  0
 12  5  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
 15 24  1  0
M  END
Download

3D SDF for HMDB0245714 (6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid)


  Mrv1652309112100462D          

 15 16  0  0  0  0            999 V2000
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245714

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2NC(=CC2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO4/c1-15-9-3-5-2-7(10(13)14)11-6(5)4-8(9)12/h2-4,11-12H,1H3,(H,13,14)

> <INCHI_KEY>
OOOLUJRYYOCWMC-UHFFFAOYSA-N

> <FORMULA>
C10H9NO4

> <MOLECULAR_WEIGHT>
207.185

> <EXACT_MASS>
207.053157774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.21022534493283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-5-methoxy-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.188355253333333

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.315943859034505

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.112314381546834

> <JCHEM_PKA_STRONGEST_BASIC>
-4.899326643362707

> <JCHEM_POLAR_SURFACE_AREA>
82.55000000000001

> <JCHEM_REFRACTIVITY>
52.7223

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-5-methoxy-1H-indole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245714 (6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid)

HMDB0245714
     RDKit          3D
6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.9063    0.7750   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -0.1900   -0.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779   -0.3827   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    0.4733    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    0.3698    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722    1.0714    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142    0.5041    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521    0.9471    1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456    1.9268    2.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8698    0.3361    1.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -0.5187    0.2047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885   -0.6335   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -1.4709   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -1.3845   -1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -2.2517   -2.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    0.9672    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823    0.6052   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    1.7584   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    1.2796    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    1.9208    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9744   -0.5976    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623   -1.1185   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080   -2.2593   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348   -2.1274   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  3  1  0
 12  5  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
 10 21  1  0
 11 22  1  0
 13 23  1  0
 15 24  1  0
M  END
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PDB for HMDB0245714 (6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.090   1.509   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.090   4.177   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.591   1.303   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    4                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0245714 (6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid)

COMPND    HMDB0245714
HETATM    1  C1  UNL     1       3.906   0.775  -0.109  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.125  -0.190  -0.717  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.778  -0.383  -0.576  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.093   0.473   0.266  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.264   0.370   0.481  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.172   1.071   1.247  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.414   0.504   1.062  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.652   0.947   1.693  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.646   1.927   2.483  1.00  0.00           O  
HETATM   10  O3  UNL     1      -4.870   0.336   1.467  1.00  0.00           O  
HETATM   11  N1  UNL     1      -2.273  -0.519   0.205  1.00  0.00           N  
HETATM   12  C8  UNL     1      -0.989  -0.633  -0.171  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.283  -1.471  -1.002  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.079  -1.385  -1.232  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.741  -2.252  -2.079  1.00  0.00           O  
HETATM   16  H1  UNL     1       3.628   0.967   0.960  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.982   0.605  -0.159  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.696   1.758  -0.624  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.622   1.280   0.801  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.978   1.921   1.891  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.974  -0.598   1.111  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.062  -1.119  -0.106  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.808  -2.259  -1.524  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.735  -2.127  -2.197  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   19
CONECT    5    6   12   12
CONECT    6    7    7   20
CONECT    7    8   11
CONECT    8    9    9   10
CONECT   10   21
CONECT   11   12   22
CONECT   12   13
CONECT   13   14   14   23
CONECT   14   15
CONECT   15   24
END
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SMILES for HMDB0245714 (6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid)

COC1=C(O)C=C2NC(=CC2=C1)C(O)=O
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INCHI for HMDB0245714 (6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid)

InChI=1S/C10H9NO4/c1-15-9-3-5-2-7(10(13)14)11-6(5)4-8(9)12/h2-4,11-12H,1H3,(H,13,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6-Hydroxy-5-methoxy-1H-indole-2-carboxylateGenerator
5-Methoxy-6-hydroxyindole-2-carboxylic acidHMDB
6-HMICAHMDB
6-Hydroxy-5-methoxy-2-indolecarboxylic acidHMDB
6-Hydroxy-5-methoxy-2-indolylcarboxylic acidHMDB
6-Hydroxy-5-methoxyindole-2-carboxylic acidHMDB
6H5MI2cHMDB
Chemical FormulaC10H9NO4
Average Molecular Weight207.185
Monoisotopic Molecular Weight207.053157774
IUPAC Name6-hydroxy-5-methoxy-1H-indole-2-carboxylic acid
Traditional Name6-hydroxy-5-methoxy-1H-indole-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=C2NC(=CC2=C1)C(O)=O
InChI Identifier
InChI=1S/C10H9NO4/c1-15-9-3-5-2-7(10(13)14)11-6(5)4-8(9)12/h2-4,11-12H,1H3,(H,13,14)
InChI KeyOOOLUJRYYOCWMC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolecarboxylic acids and derivatives
Direct ParentIndolecarboxylic acids and derivatives
Alternative Parents
Substituents
  • Indolecarboxylic acid derivative
  • Hydroxyindole
  • Indole
  • Anisole
  • Pyrrole-2-carboxylic acid
  • Pyrrole-2-carboxylic acid or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP1.37ALOGPS
logP1.19ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)5.11ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area82.55 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity52.72 m³·mol⁻¹ChemAxon
Polarizability20.21 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
DeepCCS[M+H]+142.56330932474
DeepCCS[M-H]-140.20530932474
DeepCCS[M-2H]-174.8630932474
DeepCCS[M+Na]+150.28130932474
AllCCS[M+H]+147.032859911
AllCCS[M+H-H2O]+143.132859911
AllCCS[M+NH4]+150.532859911
AllCCS[M+Na]+151.632859911
AllCCS[M-H]-144.232859911
AllCCS[M+Na-2H]-144.432859911
AllCCS[M+HCOO]-144.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acidCOC1=C(O)C=C2NC(=CC2=C1)C(O)=O3248.2Standard polar33892256
6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acidCOC1=C(O)C=C2NC(=CC2=C1)C(O)=O2118.9Standard non polar33892256
6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acidCOC1=C(O)C=C2NC(=CC2=C1)C(O)=O2167.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid,3TMS,isomer #1COC1=CC2=C(C=C1O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C22351.8Semi standard non polar33892256
6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid,3TMS,isomer #1COC1=CC2=C(C=C1O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C22301.3Standard non polar33892256
6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid,3TMS,isomer #1COC1=CC2=C(C=C1O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C22293.0Standard polar33892256
6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid,3TBDMS,isomer #1COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C22939.7Semi standard non polar33892256
6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid,3TBDMS,isomer #1COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C22934.3Standard non polar33892256
6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid,3TBDMS,isomer #1COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C22671.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01p9-0910000000-7610293565ad010082eb2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid 10V, Positive-QTOFsplash10-0a4i-0090000000-3303af9c5c1d9b4ee9b52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid 20V, Positive-QTOFsplash10-0a4l-0970000000-6472b2d3a7330afe576a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid 40V, Positive-QTOFsplash10-0553-4910000000-fb2ad336e7559703c07e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid 10V, Negative-QTOFsplash10-0a4j-0690000000-3a83a96a29e3a5a584f22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid 20V, Negative-QTOFsplash10-0532-0920000000-30ae2634b1fa296a60e12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxy-5-methoxy-1h-indole-2-carboxylic acid 40V, Negative-QTOFsplash10-0032-1900000000-f630955b2a6554690c4a2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID109065
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122311
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]