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Showing metabocard for 3-(2-Amino-1-hydroxypropyl)phenol (HMDB0245769)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:49:19 UTC
Update Date2021-09-26 22:54:26 UTC
HMDB IDHMDB0245769
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-(2-Amino-1-hydroxypropyl)phenol
Description3-(2-Amino-1-hydroxypropyl)phenol, also known as araminol or m hydroxyphenylpropanolamine, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on 3-(2-Amino-1-hydroxypropyl)phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(2-amino-1-hydroxypropyl)phenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(2-Amino-1-hydroxypropyl)phenol 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 HMDB0245769 (3-(2-Amino-1-hydroxypropyl)phenol)


  Mrv1652309112100492D          

 12 12  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   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
  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
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
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3D MOL for HMDB0245769 (3-(2-Amino-1-hydroxypropyl)phenol)

HMDB0245769
     RDKit          3D
3-(2-Amino-1-hydroxypropyl)phenol
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.1709   -0.1851   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -0.5420   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097   -1.3649    0.7012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    0.7554   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    1.4233    0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    0.5318   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053    1.5551    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    1.3936    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889    0.1927    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940   -0.8254   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040   -2.0490   -0.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350   -0.6707   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6649   -0.2682    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103    0.8811   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -0.7986   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -1.0651   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762   -2.3650    0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281   -1.4311    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    1.3729   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    2.4133    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    2.5007    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    2.1973    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539    0.0806    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -2.2301   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -1.5024   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
M  END
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3D SDF for HMDB0245769 (3-(2-Amino-1-hydroxypropyl)phenol)


  Mrv1652309112100492D          

 12 12  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   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
  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
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245769

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)C(O)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3

> <INCHI_KEY>
WXFIGDLSSYIKKV-UHFFFAOYSA-N

> <FORMULA>
C9H13NO2

> <MOLECULAR_WEIGHT>
167.208

> <EXACT_MASS>
167.094628663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.86076960900253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-amino-1-hydroxypropyl)phenol

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.045079756811210875

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.006501188697204

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.03157879634259

> <JCHEM_PKA_STRONGEST_BASIC>
9.67903155053189

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
46.893600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metaraminol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245769 (3-(2-Amino-1-hydroxypropyl)phenol)

HMDB0245769
     RDKit          3D
3-(2-Amino-1-hydroxypropyl)phenol
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.1709   -0.1851   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -0.5420   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097   -1.3649    0.7012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    0.7554   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    1.4233    0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    0.5318   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053    1.5551    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    1.3936    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889    0.1927    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940   -0.8254   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040   -2.0490   -0.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350   -0.6707   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6649   -0.2682    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103    0.8811   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -0.7986   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -1.0651   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762   -2.3650    0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4281   -1.4311    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    1.3729   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    2.4133    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    2.5007    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    2.1973    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539    0.0806    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -2.2301   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -1.5024   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
M  END
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PDB for HMDB0245769 (3-(2-Amino-1-hydroxypropyl)phenol)

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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    6                                                            
CONECT   11    3                                                            
CONECT   12    2                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0245769 (3-(2-Amino-1-hydroxypropyl)phenol)

COMPND    HMDB0245769
HETATM    1  C1  UNL     1      -3.171  -0.185  -0.614  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.705  -0.542  -0.475  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.510  -1.365   0.701  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.939   0.755  -0.385  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.427   1.423   0.758  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.517   0.532  -0.182  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.305   1.555   0.301  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.668   1.394   0.507  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.289   0.193   0.233  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.494  -0.825  -0.250  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.104  -2.049  -0.534  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.135  -0.671  -0.458  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.665  -0.268   0.379  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.310   0.881  -0.923  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.674  -0.799  -1.385  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.354  -1.065  -1.401  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.276  -2.365   0.448  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.428  -1.431   1.234  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.161   1.373  -1.254  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.387   2.413   0.594  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.815   2.501   0.517  1.00  0.00           H  
HETATM   22  H10 UNL     1       3.288   2.197   0.887  1.00  0.00           H  
HETATM   23  H11 UNL     1       4.354   0.081   0.398  1.00  0.00           H  
HETATM   24  H12 UNL     1       3.481  -2.230  -1.451  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.557  -1.502  -0.839  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   16
CONECT    3   17   18
CONECT    4    5    6   19
CONECT    5   20
CONECT    6    7    7   12
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   10   23
CONECT   10   11   12   12
CONECT   11   24
CONECT   12   25
END
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SMILES for HMDB0245769 (3-(2-Amino-1-hydroxypropyl)phenol)

CC(N)C(O)C1=CC(O)=CC=C1
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INCHI for HMDB0245769 (3-(2-Amino-1-hydroxypropyl)phenol)

InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
AramineHMDB
AraminolHMDB
Bitartrate, metaraminolHMDB
IsophenylephrineHMDB
MetaradrinHMDB
MetaraminolHMDB
Metaraminol bitartrateHMDB
Metaraminol bitartrate (1:1)HMDB
Metaraminol tartrateHMDB
Tartrate, metaraminolHMDB
HydroxyphenylpropanolamineHMDB
m HydroxynorephedrineHMDB
m HydroxyphenylpropanolamineHMDB
m-HydroxynorephedrineHMDB
m-HydroxyphenylpropanolamineHMDB
Meta hydroxynorephedrineHMDB
Meta-hydroxynorephedrineHMDB
Chemical FormulaC9H13NO2
Average Molecular Weight167.208
Monoisotopic Molecular Weight167.094628663
IUPAC Name3-(2-amino-1-hydroxypropyl)phenol
Traditional Namemetaraminol
CAS Registry NumberNot Available
SMILES
CC(N)C(O)C1=CC(O)=CC=C1
InChI Identifier
InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3
InChI KeyWXFIGDLSSYIKKV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aralkylamine
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Organic nitrogen compound
  • Aromatic alcohol
  • Hydrocarbon derivative
  • Primary amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP-0.59ALOGPS
logP-0.045ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)9.03ChemAxon
pKa (Strongest Basic)9.68ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area66.48 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.89 m³·mol⁻¹ChemAxon
Polarizability17.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+136.24130932474
DeepCCS[M-H]-133.01430932474
DeepCCS[M-2H]-169.97230932474
DeepCCS[M+Na]+145.5130932474
AllCCS[M+H]+140.032859911
AllCCS[M+H-H2O]+135.832859911
AllCCS[M+NH4]+143.832859911
AllCCS[M+Na]+145.032859911
AllCCS[M-H]-135.732859911
AllCCS[M+Na-2H]-137.032859911
AllCCS[M+HCOO]-138.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(2-Amino-1-hydroxypropyl)phenolCC(N)C(O)C1=CC(O)=CC=C12917.8Standard polar33892256
3-(2-Amino-1-hydroxypropyl)phenolCC(N)C(O)C1=CC(O)=CC=C11596.5Standard non polar33892256
3-(2-Amino-1-hydroxypropyl)phenolCC(N)C(O)C1=CC(O)=CC=C11737.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-(2-Amino-1-hydroxypropyl)phenol,3TMS,isomer #1CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C11695.0Semi standard non polar33892256
3-(2-Amino-1-hydroxypropyl)phenol,3TMS,isomer #1CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C11761.4Standard non polar33892256
3-(2-Amino-1-hydroxypropyl)phenol,3TMS,isomer #1CC(N[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C11855.1Standard polar33892256
3-(2-Amino-1-hydroxypropyl)phenol,3TMS,isomer #2CC(C(O[Si](C)(C)C)C1=CC=CC(O)=C1)N([Si](C)(C)C)[Si](C)(C)C1897.1Semi standard non polar33892256
3-(2-Amino-1-hydroxypropyl)phenol,3TMS,isomer #2CC(C(O[Si](C)(C)C)C1=CC=CC(O)=C1)N([Si](C)(C)C)[Si](C)(C)C1930.3Standard non polar33892256
3-(2-Amino-1-hydroxypropyl)phenol,3TMS,isomer #2CC(C(O[Si](C)(C)C)C1=CC=CC(O)=C1)N([Si](C)(C)C)[Si](C)(C)C1979.6Standard polar33892256
3-(2-Amino-1-hydroxypropyl)phenol,3TMS,isomer #3CC(C(O)C1=CC=CC(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C1896.2Semi standard non polar33892256
3-(2-Amino-1-hydroxypropyl)phenol,3TMS,isomer #3CC(C(O)C1=CC=CC(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C1885.5Standard non polar33892256
3-(2-Amino-1-hydroxypropyl)phenol,3TMS,isomer #3CC(C(O)C1=CC=CC(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C2073.6Standard polar33892256
3-(2-Amino-1-hydroxypropyl)phenol,4TMS,isomer #1CC(C(O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C1987.4Semi standard non polar33892256
3-(2-Amino-1-hydroxypropyl)phenol,4TMS,isomer #1CC(C(O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C1898.1Standard non polar33892256
3-(2-Amino-1-hydroxypropyl)phenol,4TMS,isomer #1CC(C(O[Si](C)(C)C)C1=CC=CC(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C1868.8Standard polar33892256
3-(2-Amino-1-hydroxypropyl)phenol,3TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C12391.4Semi standard non polar33892256
3-(2-Amino-1-hydroxypropyl)phenol,3TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C12376.0Standard non polar33892256
3-(2-Amino-1-hydroxypropyl)phenol,3TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C12254.3Standard polar33892256
3-(2-Amino-1-hydroxypropyl)phenol,3TBDMS,isomer #2CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2559.7Semi standard non polar33892256
3-(2-Amino-1-hydroxypropyl)phenol,3TBDMS,isomer #2CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2546.4Standard non polar33892256
3-(2-Amino-1-hydroxypropyl)phenol,3TBDMS,isomer #2CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2292.6Standard polar33892256
3-(2-Amino-1-hydroxypropyl)phenol,3TBDMS,isomer #3CC(C(O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2616.3Semi standard non polar33892256
3-(2-Amino-1-hydroxypropyl)phenol,3TBDMS,isomer #3CC(C(O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2514.7Standard non polar33892256
3-(2-Amino-1-hydroxypropyl)phenol,3TBDMS,isomer #3CC(C(O)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2390.0Standard polar33892256
3-(2-Amino-1-hydroxypropyl)phenol,4TBDMS,isomer #1CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2827.3Semi standard non polar33892256
3-(2-Amino-1-hydroxypropyl)phenol,4TBDMS,isomer #1CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2663.3Standard non polar33892256
3-(2-Amino-1-hydroxypropyl)phenol,4TBDMS,isomer #1CC(C(O[Si](C)(C)C(C)(C)C)C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2302.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Amino-1-hydroxypropyl)phenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9500000000-19e4ba301696c4b317052021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Amino-1-hydroxypropyl)phenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Amino-1-hydroxypropyl)phenol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Amino-1-hydroxypropyl)phenol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Amino-1-hydroxypropyl)phenol GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Amino-1-hydroxypropyl)phenol GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Amino-1-hydroxypropyl)phenol GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Amino-1-hydroxypropyl)phenol GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Amino-1-hydroxypropyl)phenol GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Amino-1-hydroxypropyl)phenol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Amino-1-hydroxypropyl)phenol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Amino-1-hydroxypropyl)phenol GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Amino-1-hydroxypropyl)phenol GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Amino-1-hydroxypropyl)phenol GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Amino-1-hydroxypropyl)phenol GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Amino-1-hydroxypropyl)phenol GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Amino-1-hydroxypropyl)phenol 10V, Negative-QTOFsplash10-0002-0900000000-78917da9a8c1cc2ba5dc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Amino-1-hydroxypropyl)phenol 20V, Negative-QTOFsplash10-05fu-2900000000-edfa5053e3bba3a40bfa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Amino-1-hydroxypropyl)phenol 40V, Negative-QTOFsplash10-0006-9300000000-8cb77e21838a1ccce6362021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Amino-1-hydroxypropyl)phenol 10V, Positive-QTOFsplash10-0udi-0900000000-7cfdf32533cde65b37fb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Amino-1-hydroxypropyl)phenol 20V, Positive-QTOFsplash10-001i-0900000000-e5f86599f7aaea978c902021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Amino-1-hydroxypropyl)phenol 40V, Positive-QTOFsplash10-0pvi-9600000000-1f433b6e4686c25920c02021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID3945
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4087
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 ]