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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:05:38 UTC

Update Date

2021-09-26 22:53:07 UTC

HMDB ID

HMDB0244977

Secondary Accession Numbers

None

Metabolite Identification

Common Name

beta-Amino-1H-indole-3-propanol

Description

beta-Amino-1H-indole-3-propanol, also known as tryptophanol, 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. Based on a literature review very few articles have been published on beta-Amino-1H-indole-3-propanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Beta-amino-1h-indole-3-propanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically beta-Amino-1H-indole-3-propanol 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

HMDB0244977
     RDKit          3D
beta-Amino-1H-indole-3-propanol
 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.3008    1.2051   -0.6061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    0.5340    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252    0.1859    1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867   -0.6485    0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -0.7665    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -0.6363   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554   -0.9543   -1.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125   -0.6955   -2.2055 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -0.2111   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437    0.1999   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443    0.6639    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    0.7115    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    0.2966    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -0.1738   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713    0.6531   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677    1.6017   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    1.2521    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -0.3447    2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032    1.0966    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -1.5996    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -1.4471   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755   -1.2328    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -1.3550   -2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -0.8415   -3.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210    0.1707   -1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811    0.9878    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    1.0778    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    0.3436    1.9587 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  END

  Mrv1652309112100052D          

 14 15  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    4.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    2.5334    0.0000 N   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244977

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CO)CC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2

> <INCHI_KEY>
UDQCRUSSQAXPJY-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O

> <MOLECULAR_WEIGHT>
190.246

> <EXACT_MASS>
190.110613079

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.114328439552665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-3-(1H-indol-3-yl)propan-1-ol

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.8561025080000004

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.150596717450547

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.111899170992277

> <JCHEM_PKA_STRONGEST_BASIC>
9.360245775553539

> <JCHEM_POLAR_SURFACE_AREA>
62.03999999999999

> <JCHEM_REFRACTIVITY>
56.3354

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(1H-indol-3-yl)propan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244977
     RDKit          3D
beta-Amino-1H-indole-3-propanol
 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.3008    1.2051   -0.6061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    0.5340    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252    0.1859    1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867   -0.6485    0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -0.7665    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -0.6363   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554   -0.9543   -1.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125   -0.6955   -2.2055 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -0.2111   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437    0.1999   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443    0.6639    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    0.7115    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    0.2966    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -0.1738   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713    0.6531   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677    1.6017   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    1.2521    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -0.3447    2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032    1.0966    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -1.5996    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -1.4471   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755   -1.2328    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -1.3550   -2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -0.8415   -3.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210    0.1707   -1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811    0.9878    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    1.0778    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    0.3436    1.9587 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 11 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       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.143   5.874   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.333   7.338   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.839   7.658   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -0.887   4.729   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0244977
HETATM    1  N1  UNL     1      -2.301   1.205  -0.606  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.870   0.534   0.605  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.125   0.186   1.415  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.887  -0.648   0.593  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.169  -0.767   0.327  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.029  -0.636  -0.484  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.155  -0.954  -1.814  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.413  -0.695  -2.206  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.136  -0.211  -1.173  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.444   0.200  -1.049  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.944   0.664   0.148  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.100   0.712   1.241  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.798   0.297   1.097  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.262  -0.174  -0.086  1.00  0.00           C  
HETATM   15  H1  UNL     1      -2.171   0.653  -1.462  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.268   1.602  -0.507  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.251   1.252   1.166  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.788  -0.345   2.332  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.703   1.097   1.612  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.786  -1.600   0.822  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.935  -1.447  -0.139  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.976  -1.233   1.334  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.610  -1.355  -2.488  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.793  -0.841  -3.165  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.121   0.171  -1.893  1.00  0.00           H  
HETATM   26  H12 UNL     1       4.981   0.988   0.239  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.499   1.078   2.181  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.164   0.344   1.959  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3    5   17
CONECT    3    4   18   19
CONECT    4   20
CONECT    5    6   21   22
CONECT    6    7    7   14
CONECT    7    8   23
CONECT    8    9   24
CONECT    9   10   10   14
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   13   27
CONECT   13   14   14   28
END

HMDB0244977
     RDKit          3D
beta-Amino-1H-indole-3-propanol
 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.3008    1.2051   -0.6061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    0.5340    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252    0.1859    1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867   -0.6485    0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -0.7665    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -0.6363   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554   -0.9543   -1.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125   -0.6955   -2.2055 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -0.2111   -1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437    0.1999   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9443    0.6639    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    0.7115    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    0.2966    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -0.1738   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713    0.6531   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677    1.6017   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    1.2521    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -0.3447    2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032    1.0966    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -1.5996    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -1.4471   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755   -1.2328    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -1.3550   -2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -0.8415   -3.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210    0.1707   -1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811    0.9878    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    1.0778    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    0.3436    1.9587 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  6  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
b-Amino-1H-indole-3-propanol	Generator
Β-amino-1H-indole-3-propanol	Generator
Tryptophanol	HMDB
Tryptophanol ethanedioate (1:1), (S)-isomer	HMDB
Tryptophanol, (+-)-isomer	HMDB
Tryptophanol, (S)-isomer	HMDB

Chemical Formula

C₁₁H₁₄N₂O

Average Molecular Weight

190.246

Monoisotopic Molecular Weight

190.110613079

IUPAC Name

2-amino-3-(1H-indol-3-yl)propan-1-ol

Traditional Name

2-amino-3-(1H-indol-3-yl)propan-1-ol

CAS Registry Number

Not Available

SMILES

NC(CO)CC1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2

InChI Key

UDQCRUSSQAXPJY-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Aralkylamine
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
1,2-aminoalcohol
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Alcohol
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	0.75	ALOGPS
logP	0.86	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	15.11	ChemAxon
pKa (Strongest Basic)	9.36	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	3	ChemAxon
Refractivity	56.34 m³·mol⁻¹	ChemAxon
Polarizability	21.11 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-2H]-	177.107	30932474
DeepCCS	[M+Na]+	152.646	30932474
AllCCS	[M+H]+	145.1	32859911
AllCCS	[M+H-H2O]+	141.1	32859911
AllCCS	[M+NH4]+	148.8	32859911
AllCCS	[M+Na]+	149.8	32859911
AllCCS	[M-H]-	144.5	32859911
AllCCS	[M+Na-2H]-	145.0	32859911
AllCCS	[M+HCOO]-	145.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Amino-1H-indole-3-propanol	NC(CO)CC1=CNC2=CC=CC=C12	3236.4	Standard polar	33892256
beta-Amino-1H-indole-3-propanol	NC(CO)CC1=CNC2=CC=CC=C12	1955.0	Standard non polar	33892256
beta-Amino-1H-indole-3-propanol	NC(CO)CC1=CNC2=CC=CC=C12	2129.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-Amino-1H-indole-3-propanol,2TMS,isomer #1	C[Si](C)(C)NC(CO[Si](C)(C)C)CC1=C[NH]C2=CC=CC=C12	2098.4	Semi standard non polar	33892256
beta-Amino-1H-indole-3-propanol,2TMS,isomer #1	C[Si](C)(C)NC(CO[Si](C)(C)C)CC1=C[NH]C2=CC=CC=C12	2122.6	Standard non polar	33892256
beta-Amino-1H-indole-3-propanol,2TMS,isomer #1	C[Si](C)(C)NC(CO[Si](C)(C)C)CC1=C[NH]C2=CC=CC=C12	2469.1	Standard polar	33892256
beta-Amino-1H-indole-3-propanol,2TMS,isomer #2	C[Si](C)(C)OCC(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	2108.7	Semi standard non polar	33892256
beta-Amino-1H-indole-3-propanol,2TMS,isomer #2	C[Si](C)(C)OCC(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	2156.8	Standard non polar	33892256
beta-Amino-1H-indole-3-propanol,2TMS,isomer #2	C[Si](C)(C)OCC(N)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	2487.3	Standard polar	33892256
beta-Amino-1H-indole-3-propanol,2TMS,isomer #3	C[Si](C)(C)N(C(CO)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2293.3	Semi standard non polar	33892256
beta-Amino-1H-indole-3-propanol,2TMS,isomer #3	C[Si](C)(C)N(C(CO)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2238.0	Standard non polar	33892256
beta-Amino-1H-indole-3-propanol,2TMS,isomer #3	C[Si](C)(C)N(C(CO)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C	2681.8	Standard polar	33892256
beta-Amino-1H-indole-3-propanol,2TMS,isomer #4	C[Si](C)(C)NC(CO)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	2181.5	Semi standard non polar	33892256
beta-Amino-1H-indole-3-propanol,2TMS,isomer #4	C[Si](C)(C)NC(CO)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	2111.5	Standard non polar	33892256
beta-Amino-1H-indole-3-propanol,2TMS,isomer #4	C[Si](C)(C)NC(CO)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	2535.6	Standard polar	33892256
beta-Amino-1H-indole-3-propanol,3TMS,isomer #1	C[Si](C)(C)OCC(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2337.4	Semi standard non polar	33892256
beta-Amino-1H-indole-3-propanol,3TMS,isomer #1	C[Si](C)(C)OCC(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2291.2	Standard non polar	33892256
beta-Amino-1H-indole-3-propanol,3TMS,isomer #1	C[Si](C)(C)OCC(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2430.6	Standard polar	33892256
beta-Amino-1H-indole-3-propanol,3TMS,isomer #2	C[Si](C)(C)NC(CO[Si](C)(C)C)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	2133.9	Semi standard non polar	33892256
beta-Amino-1H-indole-3-propanol,3TMS,isomer #2	C[Si](C)(C)NC(CO[Si](C)(C)C)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	2228.9	Standard non polar	33892256
beta-Amino-1H-indole-3-propanol,3TMS,isomer #2	C[Si](C)(C)NC(CO[Si](C)(C)C)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	2336.5	Standard polar	33892256
beta-Amino-1H-indole-3-propanol,3TMS,isomer #3	C[Si](C)(C)N(C(CO)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2352.7	Semi standard non polar	33892256
beta-Amino-1H-indole-3-propanol,3TMS,isomer #3	C[Si](C)(C)N(C(CO)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2325.7	Standard non polar	33892256
beta-Amino-1H-indole-3-propanol,3TMS,isomer #3	C[Si](C)(C)N(C(CO)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)[Si](C)(C)C	2477.7	Standard polar	33892256
beta-Amino-1H-indole-3-propanol,4TMS,isomer #1	C[Si](C)(C)OCC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2417.5	Semi standard non polar	33892256
beta-Amino-1H-indole-3-propanol,4TMS,isomer #1	C[Si](C)(C)OCC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2367.8	Standard non polar	33892256
beta-Amino-1H-indole-3-propanol,4TMS,isomer #1	C[Si](C)(C)OCC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C)[Si](C)(C)C	2330.0	Standard polar	33892256
beta-Amino-1H-indole-3-propanol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)CC1=C[NH]C2=CC=CC=C12	2577.9	Semi standard non polar	33892256
beta-Amino-1H-indole-3-propanol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)CC1=C[NH]C2=CC=CC=C12	2559.9	Standard non polar	33892256
beta-Amino-1H-indole-3-propanol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)CC1=C[NH]C2=CC=CC=C12	2671.0	Standard polar	33892256
beta-Amino-1H-indole-3-propanol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2576.7	Semi standard non polar	33892256
beta-Amino-1H-indole-3-propanol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2540.2	Standard non polar	33892256
beta-Amino-1H-indole-3-propanol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(N)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2653.2	Standard polar	33892256
beta-Amino-1H-indole-3-propanol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CO)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2757.7	Semi standard non polar	33892256
beta-Amino-1H-indole-3-propanol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CO)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2679.4	Standard non polar	33892256
beta-Amino-1H-indole-3-propanol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CO)CC1=C[NH]C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2765.9	Standard polar	33892256
beta-Amino-1H-indole-3-propanol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CO)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2639.9	Semi standard non polar	33892256
beta-Amino-1H-indole-3-propanol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CO)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2563.1	Standard non polar	33892256
beta-Amino-1H-indole-3-propanol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CO)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2705.2	Standard polar	33892256
beta-Amino-1H-indole-3-propanol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3012.6	Semi standard non polar	33892256
beta-Amino-1H-indole-3-propanol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2942.4	Standard non polar	33892256
beta-Amino-1H-indole-3-propanol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CC1=C[NH]C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2705.0	Standard polar	33892256
beta-Amino-1H-indole-3-propanol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2768.0	Semi standard non polar	33892256
beta-Amino-1H-indole-3-propanol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2841.5	Standard non polar	33892256
beta-Amino-1H-indole-3-propanol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CO[Si](C)(C)C(C)(C)C)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2654.9	Standard polar	33892256
beta-Amino-1H-indole-3-propanol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CO)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2994.5	Semi standard non polar	33892256
beta-Amino-1H-indole-3-propanol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CO)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2933.8	Standard non polar	33892256
beta-Amino-1H-indole-3-propanol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CO)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2722.5	Standard polar	33892256
beta-Amino-1H-indole-3-propanol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3211.4	Semi standard non polar	33892256
beta-Amino-1H-indole-3-propanol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3120.1	Standard non polar	33892256
beta-Amino-1H-indole-3-propanol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2680.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Amino-1H-indole-3-propanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-6900000000-100674894b304134cb77	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Amino-1H-indole-3-propanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Amino-1H-indole-3-propanol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Amino-1H-indole-3-propanol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Amino-1H-indole-3-propanol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Amino-1H-indole-3-propanol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Amino-1H-indole-3-propanol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Amino-1H-indole-3-propanol 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 - beta-Amino-1H-indole-3-propanol 10V, Positive-QTOF	splash10-0006-0900000000-862bc62b22d072e8d16b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Amino-1H-indole-3-propanol 20V, Positive-QTOF	splash10-00l6-0900000000-910e16eb161e04c41806	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Amino-1H-indole-3-propanol 40V, Positive-QTOF	splash10-053u-3900000000-ac143b5f887315069d78	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Amino-1H-indole-3-propanol 10V, Negative-QTOF	splash10-000i-0900000000-85651a409dca0c659f1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Amino-1H-indole-3-propanol 20V, Negative-QTOF	splash10-0arc-1900000000-057250475a5f9163dafc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Amino-1H-indole-3-propanol 40V, Negative-QTOF	splash10-0006-2900000000-9aaf8044ff80c0af8565	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

10234

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10684

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 beta-Amino-1H-indole-3-propanol (HMDB0244977)

MOL for HMDB0244977 (beta-Amino-1H-indole-3-propanol)

3D MOL for HMDB0244977 (beta-Amino-1H-indole-3-propanol)

3D SDF for HMDB0244977 (beta-Amino-1H-indole-3-propanol)

3D-SDF for HMDB0244977 (beta-Amino-1H-indole-3-propanol)

PDB for HMDB0244977 (beta-Amino-1H-indole-3-propanol)

3D PDB for HMDB0244977 (beta-Amino-1H-indole-3-propanol)

SMILES for HMDB0244977 (beta-Amino-1H-indole-3-propanol)

INCHI for HMDB0244977 (beta-Amino-1H-indole-3-propanol)

Structure for HMDB0244977 (beta-Amino-1H-indole-3-propanol)

3D Structure for HMDB0244977 (beta-Amino-1H-indole-3-propanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra