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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:00:51 UTC

Update Date

2021-09-26 22:52:59 UTC

HMDB ID

HMDB0244888

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-

Description

1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-, also known as alpha-methyl-5-HT or alpha-methylserotonin, belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. Based on a literature review very few articles have been published on 1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-indol-5-ol, 3-(2-amino-1-methylethyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-Indol-5-ol, 3-(2-amino-1-methylethyl)- 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0244888
     RDKit          3D
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-
 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.7739    1.0209    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -0.1229    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -1.2072   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271   -0.8425   -1.8804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    0.3513    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    1.0448    1.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695    1.1953    2.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304    0.6724    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674    0.6125    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    0.0619   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553   -0.4483   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -1.0128   -2.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -0.4068   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302    0.1485    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418    1.5337   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802    1.7491    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7532    0.6330    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615   -0.6520    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -2.1654   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   -1.5968   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705   -1.6878   -2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   -0.1266   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    1.3555    2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818    1.6635    2.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    1.0204    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    0.0301   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -1.9969   -2.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -0.8269   -1.5856 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
  2  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
 11 13  1  0
 13 14  2  0
 14  5  1  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
M  END

  Mrv1652309112100012D          

 14 15  0  0  0  0            999 V2000
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   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   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   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   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    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  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244888

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O/c1-7(5-12)10-6-13-11-3-2-8(14)4-9(10)11/h2-4,6-7,13-14H,5,12H2,1H3

> <INCHI_KEY>
RPGDCRNUJYFGLT-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O

> <MOLECULAR_WEIGHT>
190.246

> <EXACT_MASS>
190.110613079

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.157758964994983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1-aminopropan-2-yl)-1H-indol-5-ol

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.8424514286711199

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.096997157938077

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.32104214654997

> <JCHEM_PKA_STRONGEST_BASIC>
10.012000580244974

> <JCHEM_POLAR_SURFACE_AREA>
62.040000000000006

> <JCHEM_REFRACTIVITY>
56.8254

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1-aminopropan-2-yl)-1H-indol-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244888
     RDKit          3D
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-
 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.7739    1.0209    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -0.1229    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -1.2072   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271   -0.8425   -1.8804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    0.3513    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    1.0448    1.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695    1.1953    2.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304    0.6724    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674    0.6125    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    0.0619   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553   -0.4483   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -1.0128   -2.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -0.4068   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302    0.1485    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418    1.5337   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802    1.7491    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7532    0.6330    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615   -0.6520    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -2.1654   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   -1.5968   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705   -1.6878   -2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   -0.1266   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    1.3555    2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818    1.6635    2.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    1.0204    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    0.0301   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -1.9969   -2.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -0.8269   -1.5856 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
  2  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
 11 13  1  0
 13 14  2  0
 14  5  1  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
M  END

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       0.287   2.552   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.726   3.192   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.198   0.237   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0244888
HETATM    1  C1  UNL     1      -2.774   1.021   0.486  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.737  -0.123   0.413  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.030  -1.207  -0.482  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.127  -0.843  -1.880  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.411   0.351   0.783  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.136   1.045   1.990  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.170   1.195   2.106  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.830   0.672   1.090  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.167   0.612   0.713  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.562   0.062  -0.479  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.555  -0.448  -1.307  1.00  0.00           C  
HETATM   12  O1  UNL     1       2.856  -1.013  -2.569  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.256  -0.407  -0.931  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.830   0.148   0.268  1.00  0.00           C  
HETATM   15  H1  UNL     1      -2.742   1.534  -0.527  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.380   1.749   1.265  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.753   0.633   0.697  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.062  -0.652   1.479  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.435  -2.165  -0.363  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.125  -1.597  -0.284  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.370  -1.688  -2.468  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.903  -0.127  -1.986  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.940   1.355   2.635  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.682   1.663   2.919  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.878   1.020   1.422  1.00  0.00           H  
HETATM   26  H12 UNL     1       4.567   0.030  -0.815  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.058  -1.997  -2.589  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.513  -0.827  -1.586  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    5   18
CONECT    3    4   19   20
CONECT    4   21   22
CONECT    5    6    6   14
CONECT    6    7   23
CONECT    7    8   24
CONECT    8    9    9   14
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   12   13
CONECT   12   27
CONECT   13   14   14   28
END

HMDB0244888
     RDKit          3D
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-
 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.7739    1.0209    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -0.1229    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -1.2072   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271   -0.8425   -1.8804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    0.3513    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    1.0448    1.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695    1.1953    2.1057 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304    0.6724    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674    0.6125    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    0.0619   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553   -0.4483   -1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -1.0128   -2.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -0.4068   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302    0.1485    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418    1.5337   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802    1.7491    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7532    0.6330    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615   -0.6520    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -2.1654   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   -1.5968   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705   -1.6878   -2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   -0.1266   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    1.3555    2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818    1.6635    2.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    1.0204    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    0.0301   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -1.9969   -2.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131   -0.8269   -1.5856 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
  2  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
 11 13  1  0
 13 14  2  0
 14  5  1  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
alpha-Methyl-5-HT	HMDB
alpha-Methyl-5-HT maleate	HMDB
alpha-Methyl-5-hydroxytryptamine	HMDB
alpha-Methylserotonin	HMDB
alpha-Methylserotonin, (Z)-2-butenedioate	HMDB

Chemical Formula

C₁₁H₁₄N₂O

Average Molecular Weight

190.246

Monoisotopic Molecular Weight

190.110613079

IUPAC Name

3-(1-aminopropan-2-yl)-1H-indol-5-ol

Traditional Name

3-(1-aminopropan-2-yl)-1H-indol-5-ol

CAS Registry Number

Not Available

SMILES

CC(CN)C1=CNC2=C1C=C(O)C=C2

InChI Identifier

InChI=1S/C11H14N2O/c1-7(5-12)10-6-13-11-3-2-8(14)4-9(10)11/h2-4,6-7,13-14H,5,12H2,1H3

InChI Key

RPGDCRNUJYFGLT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Hydroxyindoles

Direct Parent

Hydroxyindoles

Alternative Parents

Substituents

3-alkylindole
Hydroxyindole
Indole
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Azacycle
Organopnictogen compound
Organic oxygen compound
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.03	ALOGPS
logP	0.84	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9.32	ChemAxon
pKa (Strongest Basic)	10.01	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	62.04 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	56.83 m³·mol⁻¹	ChemAxon
Polarizability	21.16 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	144.102	30932474
DeepCCS	[M-H]-	141.47	30932474
DeepCCS	[M-2H]-	177.406	30932474
DeepCCS	[M+Na]+	152.944	30932474
AllCCS	[M+H]+	142.0	32859911
AllCCS	[M+H-H2O]+	137.7	32859911
AllCCS	[M+NH4]+	146.0	32859911
AllCCS	[M+Na]+	147.1	32859911
AllCCS	[M-H]-	144.8	32859911
AllCCS	[M+Na-2H]-	145.2	32859911
AllCCS	[M+HCOO]-	145.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-	CC(CN)C1=CNC2=C1C=C(O)C=C2	3138.0	Standard polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-	CC(CN)C1=CNC2=C1C=C(O)C=C2	2029.6	Standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-	CC(CN)C1=CNC2=C1C=C(O)C=C2	2169.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,2TMS,isomer #1	CC(CN[Si](C)(C)C)C1=C[NH]C2=CC=C(O[Si](C)(C)C)C=C12	2153.6	Semi standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,2TMS,isomer #1	CC(CN[Si](C)(C)C)C1=C[NH]C2=CC=C(O[Si](C)(C)C)C=C12	2136.9	Standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,2TMS,isomer #1	CC(CN[Si](C)(C)C)C1=C[NH]C2=CC=C(O[Si](C)(C)C)C=C12	2399.9	Standard polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,2TMS,isomer #2	CC(CN)C1=CN([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C12	2138.1	Semi standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,2TMS,isomer #2	CC(CN)C1=CN([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C12	2199.5	Standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,2TMS,isomer #2	CC(CN)C1=CN([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C12	2462.8	Standard polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,2TMS,isomer #3	CC(CN([Si](C)(C)C)[Si](C)(C)C)C1=C[NH]C2=CC=C(O)C=C12	2377.9	Semi standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,2TMS,isomer #3	CC(CN([Si](C)(C)C)[Si](C)(C)C)C1=C[NH]C2=CC=C(O)C=C12	2356.8	Standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,2TMS,isomer #3	CC(CN([Si](C)(C)C)[Si](C)(C)C)C1=C[NH]C2=CC=C(O)C=C12	2558.0	Standard polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,2TMS,isomer #4	CC(CN[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=CC=C(O)C=C12	2260.3	Semi standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,2TMS,isomer #4	CC(CN[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=CC=C(O)C=C12	2217.3	Standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,2TMS,isomer #4	CC(CN[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=CC=C(O)C=C12	2451.7	Standard polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,3TMS,isomer #1	CC(CN([Si](C)(C)C)[Si](C)(C)C)C1=C[NH]C2=CC=C(O[Si](C)(C)C)C=C12	2364.0	Semi standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,3TMS,isomer #1	CC(CN([Si](C)(C)C)[Si](C)(C)C)C1=C[NH]C2=CC=C(O[Si](C)(C)C)C=C12	2337.2	Standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,3TMS,isomer #1	CC(CN([Si](C)(C)C)[Si](C)(C)C)C1=C[NH]C2=CC=C(O[Si](C)(C)C)C=C12	2352.7	Standard polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,3TMS,isomer #2	CC(CN[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C12	2216.0	Semi standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,3TMS,isomer #2	CC(CN[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C12	2179.4	Standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,3TMS,isomer #2	CC(CN[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C12	2302.9	Standard polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,3TMS,isomer #3	CC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=CC=C(O)C=C12	2439.9	Semi standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,3TMS,isomer #3	CC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=CC=C(O)C=C12	2466.9	Standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,3TMS,isomer #3	CC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=CC=C(O)C=C12	2387.9	Standard polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,4TMS,isomer #1	CC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C12	2474.5	Semi standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,4TMS,isomer #1	CC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C12	2389.3	Standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,4TMS,isomer #1	CC(CN([Si](C)(C)C)[Si](C)(C)C)C1=CN([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C12	2291.1	Standard polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,2TBDMS,isomer #1	CC(CN[Si](C)(C)C(C)(C)C)C1=C[NH]C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12	2642.3	Semi standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,2TBDMS,isomer #1	CC(CN[Si](C)(C)C(C)(C)C)C1=C[NH]C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12	2574.7	Standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,2TBDMS,isomer #1	CC(CN[Si](C)(C)C(C)(C)C)C1=C[NH]C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12	2603.4	Standard polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,2TBDMS,isomer #2	CC(CN)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12	2610.3	Semi standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,2TBDMS,isomer #2	CC(CN)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12	2607.1	Standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,2TBDMS,isomer #2	CC(CN)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12	2620.4	Standard polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,2TBDMS,isomer #3	CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=C[NH]C2=CC=C(O)C=C12	2807.6	Semi standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,2TBDMS,isomer #3	CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=C[NH]C2=CC=C(O)C=C12	2714.6	Standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,2TBDMS,isomer #3	CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=C[NH]C2=CC=C(O)C=C12	2681.3	Standard polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,2TBDMS,isomer #4	CC(CN[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C12	2691.0	Semi standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,2TBDMS,isomer #4	CC(CN[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C12	2618.9	Standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,2TBDMS,isomer #4	CC(CN[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C12	2610.5	Standard polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,3TBDMS,isomer #1	CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=C[NH]C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12	3044.1	Semi standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,3TBDMS,isomer #1	CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=C[NH]C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12	2927.9	Standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,3TBDMS,isomer #1	CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=C[NH]C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12	2655.4	Standard polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,3TBDMS,isomer #2	CC(CN[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12	2888.3	Semi standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,3TBDMS,isomer #2	CC(CN[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12	2781.8	Standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,3TBDMS,isomer #2	CC(CN[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12	2624.9	Standard polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,3TBDMS,isomer #3	CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C12	3049.0	Semi standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,3TBDMS,isomer #3	CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C12	2996.0	Standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,3TBDMS,isomer #3	CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C12	2661.7	Standard polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,4TBDMS,isomer #1	CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12	3305.0	Semi standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,4TBDMS,isomer #1	CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12	3099.6	Standard non polar	33892256
1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-,4TBDMS,isomer #1	CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CN([Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C12	2667.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Indol-5-ol, 3-(2-amino-1-methylethyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-8900000000-485e0554d33fe565c895	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Indol-5-ol, 3-(2-amino-1-methylethyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Indol-5-ol, 3-(2-amino-1-methylethyl)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Indol-5-ol, 3-(2-amino-1-methylethyl)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Indol-5-ol, 3-(2-amino-1-methylethyl)- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Indol-5-ol, 3-(2-amino-1-methylethyl)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Indol-5-ol, 3-(2-amino-1-methylethyl)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Indol-5-ol, 3-(2-amino-1-methylethyl)- GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-Indol-5-ol, 3-(2-amino-1-methylethyl)- 10V, Positive-QTOF	splash10-00dl-0900000000-a3381bda9c404eddce9c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-Indol-5-ol, 3-(2-amino-1-methylethyl)- 20V, Positive-QTOF	splash10-00e9-0900000000-072ccf66f56a1f129ae8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-Indol-5-ol, 3-(2-amino-1-methylethyl)- 40V, Positive-QTOF	splash10-0a4i-6900000000-1285582ac1073042026c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-Indol-5-ol, 3-(2-amino-1-methylethyl)- 10V, Negative-QTOF	splash10-000i-0900000000-485d805551d8bec65d3d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-Indol-5-ol, 3-(2-amino-1-methylethyl)- 20V, Negative-QTOF	splash10-0019-0900000000-8b35f7431c1a2a730bf2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1H-Indol-5-ol, 3-(2-amino-1-methylethyl)- 40V, Negative-QTOF	splash10-001i-3900000000-0966b460383fe9f5ab79	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

103152

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

115292

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 1H-Indol-5-ol, 3-(2-amino-1-methylethyl)- (HMDB0244888)

MOL for HMDB0244888 (1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-)

3D MOL for HMDB0244888 (1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-)

3D SDF for HMDB0244888 (1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-)

3D-SDF for HMDB0244888 (1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-)

PDB for HMDB0244888 (1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-)

3D PDB for HMDB0244888 (1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-)

SMILES for HMDB0244888 (1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-)

INCHI for HMDB0244888 (1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-)

Structure for HMDB0244888 (1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-)

3D Structure for HMDB0244888 (1H-Indol-5-ol, 3-(2-amino-1-methylethyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra