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Showing metabocard for 5-Methoxyindole-2-carboxylic acid (HMDB0246823)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:50:12 UTC
Update Date2021-09-26 22:56:08 UTC
HMDB IDHMDB0246823
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Methoxyindole-2-carboxylic acid
Description5-methoxyindole-2-carboxylic acid, also known as 5-methoxy-2-indolic acid, 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. 5-methoxyindole-2-carboxylic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 5-methoxyindole-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-methoxyindole-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Methoxyindole-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 HMDB0246823 (5-Methoxyindole-2-carboxylic acid)


  Mrv1652309112101502D          

 14 15  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    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
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 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
M  END
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3D MOL for HMDB0246823 (5-Methoxyindole-2-carboxylic acid)

HMDB0246823
     RDKit          3D
5-Methoxyindole-2-carboxylic acid
 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.6758    1.4361    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745    0.0578    0.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -0.3686    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -1.7019   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645   -2.1532   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875   -1.2643   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279   -1.3607   -0.0765 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -0.1498    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136    0.1966    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841   -0.7028   -0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253    1.5160    0.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594    0.7727    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    0.0784    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139    0.5234    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    1.8382    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483    2.0240   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874    1.5200    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582   -2.4658   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -3.2228   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636   -2.2539   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    2.2441   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194    1.8356    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    1.6009    0.2358 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  2  0
 14  3  1  0
 13  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
 11 21  1  0
 12 22  1  0
 14 23  1  0
M  END
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3D SDF for HMDB0246823 (5-Methoxyindole-2-carboxylic acid)


  Mrv1652309112101502D          

 14 15  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    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
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 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
M  END
> <DATABASE_ID>
HMDB0246823

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(NC(=C2)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO3/c1-14-7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)

> <INCHI_KEY>
YEBJVSLNUMZXRJ-UHFFFAOYSA-N

> <FORMULA>
C10H9NO3

> <MOLECULAR_WEIGHT>
191.186

> <EXACT_MASS>
191.058243154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.27440027530503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.491920575

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.890024309159852

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.108336039828466

> <JCHEM_PKA_STRONGEST_BASIC>
-4.830483466198215

> <JCHEM_POLAR_SURFACE_AREA>
62.32000000000001

> <JCHEM_REFRACTIVITY>
50.7414

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246823 (5-Methoxyindole-2-carboxylic acid)

HMDB0246823
     RDKit          3D
5-Methoxyindole-2-carboxylic acid
 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.6758    1.4361    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745    0.0578    0.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -0.3686    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -1.7019   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645   -2.1532   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875   -1.2643   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279   -1.3607   -0.0765 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -0.1498    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9136    0.1966    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841   -0.7028   -0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253    1.5160    0.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594    0.7727    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    0.0784    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139    0.5234    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    1.8382    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483    2.0240   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7874    1.5200    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582   -2.4658   -0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -3.2228   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636   -2.2539   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    2.2441   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194    1.8356    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    1.6009    0.2358 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  2  0
 14  3  1  0
 13  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
 11 21  1  0
 12 22  1  0
 14 23  1  0
M  END
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PDB for HMDB0246823 (5-Methoxyindole-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       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.483   1.509   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -3.483   4.177   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    5                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0246823 (5-Methoxyindole-2-carboxylic acid)

COMPND    HMDB0246823
HETATM    1  C1  UNL     1      -3.676   1.436   0.258  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.375   0.058   0.130  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.053  -0.369   0.072  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.766  -1.702  -0.052  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.464  -2.153  -0.112  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.588  -1.264  -0.048  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.928  -1.361  -0.076  1.00  0.00           N  
HETATM    8  C6  UNL     1       2.498  -0.150   0.024  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.914   0.197   0.034  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.784  -0.703  -0.060  1.00  0.00           O  
HETATM   11  O3  UNL     1       4.325   1.516   0.146  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.459   0.773   0.122  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.292   0.078   0.077  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.014   0.523   0.136  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.283   1.838   1.210  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.348   2.024  -0.625  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.787   1.520   0.290  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.558  -2.466  -0.109  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.236  -3.223  -0.211  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.464  -2.254  -0.165  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.889   2.244  -0.431  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.619   1.836   0.215  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.199   1.601   0.236  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   13
CONECT    7    8   20
CONECT    8    9   12   12
CONECT    9   10   10   11
CONECT   11   21
CONECT   12   13   22
CONECT   13   14   14
CONECT   14   23
END
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SMILES for HMDB0246823 (5-Methoxyindole-2-carboxylic acid)

COC1=CC2=C(NC(=C2)C(O)=O)C=C1
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INCHI for HMDB0246823 (5-Methoxyindole-2-carboxylic acid)

InChI=1S/C10H9NO3/c1-14-7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Methoxy-2-indolecarboxylic acidChEBI
5-Methoxy-2-indolic acidChEBI
5-Methoxy-2-indolecarboxylateGenerator
5-Methoxy-2-indolateGenerator
5-Methoxyindole-2-carboxylateGenerator
Chemical FormulaC10H9NO3
Average Molecular Weight191.186
Monoisotopic Molecular Weight191.058243154
IUPAC Name5-methoxy-1H-indole-2-carboxylic acid
Traditional Name5-methoxy-1H-indole-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(NC(=C2)C(O)=O)C=C1
InChI Identifier
InChI=1S/C10H9NO3/c1-14-7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)
InChI KeyYEBJVSLNUMZXRJ-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
  • Indole
  • Anisole
  • Pyrrole-2-carboxylic acid
  • Pyrrole-2-carboxylic acid or derivatives
  • Alkyl aryl ether
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • 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
logP1.97ALOGPS
logP1.49ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)5.11ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.74 m³·mol⁻¹ChemAxon
Polarizability19.27 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]+143.03630932474
DeepCCS[M-H]-140.6430932474
DeepCCS[M-2H]-174.20130932474
DeepCCS[M+Na]+149.00530932474
AllCCS[M+H]+140.532859911
AllCCS[M+H-H2O]+136.132859911
AllCCS[M+NH4]+144.632859911
AllCCS[M+Na]+145.732859911
AllCCS[M-H]-140.632859911
AllCCS[M+Na-2H]-140.832859911
AllCCS[M+HCOO]-141.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Methoxyindole-2-carboxylic acidCOC1=CC2=C(NC(=C2)C(O)=O)C=C13047.1Standard polar33892256
5-Methoxyindole-2-carboxylic acidCOC1=CC2=C(NC(=C2)C(O)=O)C=C11893.9Standard non polar33892256
5-Methoxyindole-2-carboxylic acidCOC1=CC2=C(NC(=C2)C(O)=O)C=C12032.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Methoxyindole-2-carboxylic acid,2TMS,isomer #1COC1=CC=C2C(=C1)C=C(C(=O)O[Si](C)(C)C)N2[Si](C)(C)C2159.0Semi standard non polar33892256
5-Methoxyindole-2-carboxylic acid,2TMS,isomer #1COC1=CC=C2C(=C1)C=C(C(=O)O[Si](C)(C)C)N2[Si](C)(C)C2114.6Standard non polar33892256
5-Methoxyindole-2-carboxylic acid,2TMS,isomer #1COC1=CC=C2C(=C1)C=C(C(=O)O[Si](C)(C)C)N2[Si](C)(C)C2260.2Standard polar33892256
5-Methoxyindole-2-carboxylic acid,2TBDMS,isomer #1COC1=CC=C2C(=C1)C=C(C(=O)O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C2553.9Semi standard non polar33892256
5-Methoxyindole-2-carboxylic acid,2TBDMS,isomer #1COC1=CC=C2C(=C1)C=C(C(=O)O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C2549.4Standard non polar33892256
5-Methoxyindole-2-carboxylic acid,2TBDMS,isomer #1COC1=CC=C2C(=C1)C=C(C(=O)O[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C2495.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methoxyindole-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-006w-0900000000-0fc8794eebf9d4e0c5dc2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methoxyindole-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methoxyindole-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methoxyindole-2-carboxylic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methoxyindole-2-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methoxyindole-2-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxyindole-2-carboxylic acid 10V, Positive-QTOFsplash10-0006-0900000000-a19cc6844663987a02062021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxyindole-2-carboxylic acid 20V, Positive-QTOFsplash10-0006-0900000000-75ce9d6da70f1f61a2de2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxyindole-2-carboxylic acid 40V, Positive-QTOFsplash10-0f6w-3900000000-f0fb9f3c7413d532f17c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxyindole-2-carboxylic acid 10V, Negative-QTOFsplash10-0002-0900000000-203287894b23d428fc712021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxyindole-2-carboxylic acid 20V, Negative-QTOFsplash10-001i-0900000000-62464cdcc468fa6b53dc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxyindole-2-carboxylic acid 40V, Negative-QTOFsplash10-001i-0900000000-02585e7bbd666b921d272021-10-12Wishart 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 ID19216
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20401
PDB IDNot Available
ChEBI ID133222
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 ]