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Showing metabocard for 1-Methyl-1H-indole-3,5,6-triol (HMDB0257859)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:57:30 UTC
Update Date2021-09-26 23:14:27 UTC
HMDB IDHMDB0257859
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Methyl-1H-indole-3,5,6-triol
Description1-methyl-1H-indole-3,5,6-triol belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position. Based on a literature review very few articles have been published on 1-methyl-1H-indole-3,5,6-triol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-methyl-1h-indole-3,5,6-triol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Methyl-1H-indole-3,5,6-triol 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 HMDB0257859 (1-Methyl-1H-indole-3,5,6-triol)


  Mrv1652309112120572D          

 13 14  0  0  0  0            999 V2000
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    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   -1.5229    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
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  2 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
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3D MOL for HMDB0257859 (1-Methyl-1H-indole-3,5,6-triol)

HMDB0257859
     RDKit          3D
1-Methyl-1H-indole-3,5,6-triol
 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.3130   -0.6899    2.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -0.1473    1.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662    0.4061    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421    0.7974   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260    1.4078   -1.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999    0.4661   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    0.5964   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    0.1384   -1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    0.2767   -2.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -0.4399   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3399   -0.9124    0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -0.5795    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -0.1173    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468   -1.7283    2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   -0.0483    3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.8194    2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991    0.5505    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026    1.6256   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198    1.0491   -2.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    0.0149   -2.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345   -0.8117   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -1.0350    1.6593 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  2  1  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  5 18  1  0
  7 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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3D SDF for HMDB0257859 (1-Methyl-1H-indole-3,5,6-triol)


  Mrv1652309112120572D          

 13 14  0  0  0  0            999 V2000
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    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   -1.5229    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
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  2 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257859

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=C(O)C2=CC(O)=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-4,11-13H,1H3

> <INCHI_KEY>
DINWCUSJIVPQIO-UHFFFAOYSA-N

> <FORMULA>
C9H9NO3

> <MOLECULAR_WEIGHT>
179.175

> <EXACT_MASS>
179.058243154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.851217365721737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-1H-indole-3,5,6-triol

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.384987909666667

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.099118846077099

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.572327811278459

> <JCHEM_PKA_STRONGEST_BASIC>
-6.203118111200568

> <JCHEM_POLAR_SURFACE_AREA>
65.62

> <JCHEM_REFRACTIVITY>
47.9839

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methylindole-3,5,6-triol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0257859 (1-Methyl-1H-indole-3,5,6-triol)

HMDB0257859
     RDKit          3D
1-Methyl-1H-indole-3,5,6-triol
 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.3130   -0.6899    2.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -0.1473    1.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662    0.4061    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421    0.7974   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260    1.4078   -1.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999    0.4661   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    0.5964   -1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    0.1384   -1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015    0.2767   -2.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -0.4399   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3399   -0.9124    0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -0.5795    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -0.1173    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468   -1.7283    2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   -0.0483    3.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.8194    2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991    0.5505    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026    1.6256   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198    1.0491   -2.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    0.0149   -2.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345   -0.8117   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -1.0350    1.6593 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  2  1  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  5 18  1  0
  7 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0257859 (1-Methyl-1H-indole-3,5,6-triol)

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       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.650   1.408   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5    2                                                  
CONECT   11    8                                                            
CONECT   12    7                                                            
CONECT   13    4                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0257859 (1-Methyl-1H-indole-3,5,6-triol)

COMPND    HMDB0257859
HETATM    1  C1  UNL     1      -1.313  -0.690   2.584  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.273  -0.147   1.227  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.266   0.406   0.537  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.842   0.797  -0.707  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.526   1.408  -1.744  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.500   0.466  -0.795  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.463   0.596  -1.761  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.743   0.138  -1.497  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.701   0.277  -2.480  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.056  -0.440  -0.290  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.340  -0.912   0.007  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.084  -0.579   0.705  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.182  -0.117   0.422  1.00  0.00           C  
HETATM   14  H1  UNL     1      -1.747  -1.728   2.523  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.873  -0.048   3.272  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.290  -0.819   2.969  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.299   0.550   0.877  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.503   1.626  -1.622  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.220   1.049  -2.708  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.647   0.015  -2.473  1.00  0.00           H  
HETATM   21  H8  UNL     1       4.034  -0.812  -0.706  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.325  -1.035   1.659  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   13
CONECT    3    4    4   17
CONECT    4    5    6
CONECT    5   18
CONECT    6    7    7   13
CONECT    7    8   19
CONECT    8    9   10   10
CONECT    9   20
CONECT   10   11   12
CONECT   11   21
CONECT   12   13   13   22
END
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SMILES for HMDB0257859 (1-Methyl-1H-indole-3,5,6-triol)

CN1C=C(O)C2=CC(O)=C(O)C=C12
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INCHI for HMDB0257859 (1-Methyl-1H-indole-3,5,6-triol)

InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-4,11-13H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,5,6-Trihydroxy-1-methylindoleMeSH
AdrenolutinMeSH
Chemical FormulaC9H9NO3
Average Molecular Weight179.175
Monoisotopic Molecular Weight179.058243154
IUPAC Name1-methyl-1H-indole-3,5,6-triol
Traditional Name1-methylindole-3,5,6-triol
CAS Registry NumberNot Available
SMILES
CN1C=C(O)C2=CC(O)=C(O)C=C12
InChI Identifier
InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-4,11-13H,1H3
InChI KeyDINWCUSJIVPQIO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassN-alkylindoles
Direct ParentN-alkylindoles
Alternative Parents
Substituents
  • N-alkylindole
  • Hydroxyindole
  • Indole
  • 1-hydroxy-2-unsubstituted benzenoid
  • N-methylpyrrole
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Polyol
  • Azacycle
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP1ALOGPS
logP1.38ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)8.57ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area65.62 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity47.98 m³·mol⁻¹ChemAxon
Polarizability17.85 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-2H]-169.43330932474
DeepCCS[M+Na]+144.97230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Methyl-1H-indole-3,5,6-triolCN1C=C(O)C2=CC(O)=C(O)C=C123290.6Standard polar33892256
1-Methyl-1H-indole-3,5,6-triolCN1C=C(O)C2=CC(O)=C(O)C=C121727.1Standard non polar33892256
1-Methyl-1H-indole-3,5,6-triolCN1C=C(O)C2=CC(O)=C(O)C=C122075.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-1H-indole-3,5,6-triol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f9i-0900000000-d27661770bdcf4e294f52021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-1H-indole-3,5,6-triol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-1H-indole-3,5,6-triol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-1H-indole-3,5,6-triol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-1H-indole-3,5,6-triol GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-1H-indole-3,5,6-triol GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-1H-indole-3,5,6-triol GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-1H-indole-3,5,6-triol GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-1H-indole-3,5,6-triol GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-1H-indole-3,5,6-triol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-1H-indole-3,5,6-triol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-1H-indole-3,5,6-triol GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-1H-indole-3,5,6-triol GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-1H-indole-3,5,6-triol GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-1H-indole-3,5,6-triol GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-1H-indole-3,5,6-triol GC-MS (TBDMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart 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 ID8373441
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10197941
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 ]