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Showing metabocard for indole-3-glycol (HMDB0304392)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:26:11 UTC
Update Date2021-09-24 09:26:11 UTC
HMDB IDHMDB0304392
Secondary Accession NumbersNone
Metabolite Identification
Common Nameindole-3-glycol
DescriptionIndole-3-glycol is a member of the class of compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Indole-3-glycol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Indole-3-glycol can be found in a number of food items such as common wheat, common pea, japanese persimmon, and broccoli, which makes indole-3-glycol a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304392 (indole-3-glycol)


  Mrv1533005141521452D          

 13 14  0  0  0  0            999 V2000
    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
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304392 (indole-3-glycol)

HMDB0304392
     RDKit          3D
indole-3-glycol
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.2940   -0.7521   -0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    0.5384   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273    0.7828    0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    0.4010    1.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -0.1794    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -1.4782   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -1.9385   -0.4936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.9247   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -0.8655   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149    0.3291   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692    1.4434    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    1.3482    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055    0.1731    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348   -1.0392   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    0.9403   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432    1.2070   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    1.8061    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485   -0.0124    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743   -2.1051   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236   -2.9037   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095   -1.7317   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6246    0.3521   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    2.3824    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691    2.2268    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  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  5  1  0
 13  8  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0304392 (indole-3-glycol)


  Mrv1533005141521452D          

 13 14  0  0  0  0            999 V2000
    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
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    2.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304392

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-5,10-13H,6H2

> <INCHI_KEY>
XNJDZRGYWQBBMZ-UHFFFAOYSA-N

> <FORMULA>
C10H11NO2

> <MOLECULAR_WEIGHT>
177.203

> <EXACT_MASS>
177.078978598

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.756829349549054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1H-indol-3-yl)ethane-1,2-diol

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.6743230996666669

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.439112836525858

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.736904287566322

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0015791941437895

> <JCHEM_POLAR_SURFACE_AREA>
56.25

> <JCHEM_REFRACTIVITY>
49.9229

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1H-indol-3-yl)ethane-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304392 (indole-3-glycol)

HMDB0304392
     RDKit          3D
indole-3-glycol
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.2940   -0.7521   -0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    0.5384   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273    0.7828    0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    0.4010    1.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -0.1794    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -1.4782   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -1.9385   -0.4936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.9247   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -0.8655   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149    0.3291   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692    1.4434    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    1.3482    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055    0.1731    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348   -1.0392   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    0.9403   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432    1.2070   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    1.8061    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485   -0.0124    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743   -2.1051   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236   -2.9037   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095   -1.7317   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6246    0.3521   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    2.3824    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691    2.2268    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  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  5  1  0
 13  8  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

PDB for HMDB0304392 (indole-3-glycol)

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       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.143   1.728   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.680   2.552   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.204   4.017   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8    1                                                       
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0304392 (indole-3-glycol)

COMPND    HMDB0304392
HETATM    1  O1  UNL     1       3.294  -0.752  -0.487  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.928   0.538  -0.444  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.727   0.783   0.409  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.050   0.401   1.765  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.638  -0.179   0.010  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.691  -1.478  -0.320  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.571  -1.939  -0.494  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.441  -0.925  -0.266  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.844  -0.866  -0.358  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.515   0.329  -0.134  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.769   1.443   0.180  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.375   1.348   0.266  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.705   0.173   0.048  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.135  -1.039  -0.087  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.676   0.940  -1.470  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.743   1.207  -0.012  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.405   1.806   0.423  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.249  -0.012   2.126  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.574  -2.105  -0.449  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.824  -2.904  -0.758  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.409  -1.732  -0.589  1.00  0.00           H  
HETATM   22  H9  UNL     1      -4.625   0.352  -0.212  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.262   2.382   0.340  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.769   2.227   0.513  1.00  0.00           H  
CONECT    1    2   14
CONECT    2    3   15   16
CONECT    3    4    5   17
CONECT    4   18
CONECT    5    6    6   13
CONECT    6    7   19
CONECT    7    8   20
CONECT    8    9    9   13
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   12   23
CONECT   12   13   13   24
END
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SMILES for HMDB0304392 (indole-3-glycol)

OCC(O)C1=CNC2=C1C=CC=C2
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INCHI for HMDB0304392 (indole-3-glycol)

InChI=1S/C10H11NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-5,10-13H,6H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H11NO2
Average Molecular Weight177.203
Monoisotopic Molecular Weight177.078978598
IUPAC Name1-(1H-indol-3-yl)ethane-1,2-diol
Traditional Name1-(1H-indol-3-yl)ethane-1,2-diol
CAS Registry NumberNot Available
SMILES
OCC(O)C1=CNC2=C1C=CC=C2
InChI Identifier
InChI=1S/C10H11NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-5,10-13H,6H2
InChI KeyXNJDZRGYWQBBMZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct Parent3-alkylindoles
Alternative Parents
Substituents
  • 3-alkylindole
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • 1,2-diol
  • Secondary alcohol
  • Azacycle
  • Organic nitrogen compound
  • Aromatic alcohol
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP0.92ALOGPS
logP0.67ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)13.74ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area56.25 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.92 m³·mol⁻¹ChemAxon
Polarizability18.76 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]+139.48832859911
AllCCS[M+H-H2O]+135.08532859911
AllCCS[M+Na]+144.77432859911
AllCCS[M+NH4]+143.59132859911
AllCCS[M-H]-138.98632859911
AllCCS[M+Na-2H]-139.44732859911
AllCCS[M+HCOO]-140.03732859911
DeepCCS[M+H]+138.26130932474
DeepCCS[M-H]-134.63830932474
DeepCCS[M-2H]-171.83130932474
DeepCCS[M+Na]+147.36830932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
indole-3-glycol,3TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=CC=CC=C122006.1Semi standard non polar33892256
indole-3-glycol,3TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=CC=CC=C122031.4Standard non polar33892256
indole-3-glycol,3TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=CC=CC=C122089.0Standard polar33892256
indole-3-glycol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C122646.6Semi standard non polar33892256
indole-3-glycol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C122647.4Standard non polar33892256
indole-3-glycol,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C122431.2Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-glycol 10V, Positive-QTOFsplash10-004i-0900000000-6f75dc5c19beb837a1782019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-glycol 20V, Positive-QTOFsplash10-01t9-0900000000-0da2b5482919f34f3a3f2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-glycol 40V, Positive-QTOFsplash10-01r6-2900000000-1eb22898ef795d3b4f582019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-glycol 10V, Negative-QTOFsplash10-004i-0900000000-0703cce6f484276c0d882019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-glycol 20V, Negative-QTOFsplash10-016r-0900000000-97e49ca7528a2b5d0d142019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-glycol 40V, Negative-QTOFsplash10-014i-0900000000-40bab85f05b236482fa92019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-glycol 10V, Positive-QTOFsplash10-004i-0900000000-d01155b16acb3548515d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-glycol 20V, Positive-QTOFsplash10-02wc-0900000000-da9b27cfd394031de3df2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-glycol 40V, Positive-QTOFsplash10-014i-4900000000-a4f541efa962c262a92c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-glycol 10V, Negative-QTOFsplash10-066r-0900000000-4ceaface8215f5aa1ad02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-glycol 20V, Negative-QTOFsplash10-014i-0900000000-48f60b0d039aeae3ebd32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - indole-3-glycol 40V, Negative-QTOFsplash10-014i-0900000000-89c3f30c8225ba6d5d622021-10-21Wishart 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 IDFDB030939
KNApSAcK IDNot Available
Chemspider ID23979935
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25202910
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