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Showing metabocard for (2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid (HMDB0258045)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:13:33 UTC
Update Date2021-09-26 23:14:42 UTC
HMDB IDHMDB0258045
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid
Description2-(chloroamino)-3-(4-hydroxyphenyl)propanoic acid belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-(chloroamino)-3-(4-hydroxyphenyl)propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-(chloroamino)-3-(4-hydroxyphenyl)propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid 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 HMDB0258045 ((2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid)


  Mrv1652309112121132D          

 14 14  0  0  0  0            999 V2000
    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
    0.7145    1.2375    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
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
   -1.4289    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0258045 ((2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid)

HMDB0258045
     RDKit          3D
(2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid
 24 24  0  0  0  0  0  0  0  0999 V2000
   -4.2139    0.3401   -0.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532   -0.2508    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101   -0.7833    1.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615   -0.3611   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039    0.1511    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    0.1121    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -1.0306    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159   -1.0292    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961    0.0836   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428    0.0618   -0.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663    1.2230   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    1.2067   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    0.2860   -1.5002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    0.1511   -2.3852 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -1.7655    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -1.4653   -0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -0.5187    1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    1.1629    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -1.9020    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174   -1.9237    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9128    0.8529   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518    2.0977   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752    2.1229   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    1.1785   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  4 13  1  0
 13 14  1  0
 12  6  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
M  END
Download

3D SDF for HMDB0258045 ((2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid)


  Mrv1652309112121132D          

 14 14  0  0  0  0            999 V2000
    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
    0.7145    1.2375    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
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    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
   -1.4289    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258045

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(CC1=CC=C(O)C=C1)NCl

> <INCHI_IDENTIFIER>
InChI=1S/C9H10ClNO3/c10-11-8(9(13)14)5-6-1-3-7(12)4-2-6/h1-4,8,11-12H,5H2,(H,13,14)

> <INCHI_KEY>
HKDIYFPRGVYHOI-UHFFFAOYSA-N

> <FORMULA>
C9H10ClNO3

> <MOLECULAR_WEIGHT>
215.63

> <EXACT_MASS>
215.0349209

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.126413440334506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(chloroamino)-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
1.6480845943333333

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.504635122813008

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9141432415995845

> <JCHEM_PKA_STRONGEST_BASIC>
1.6157608124858225

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
62.926300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(chloroamino)-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0258045 ((2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid)

HMDB0258045
     RDKit          3D
(2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid
 24 24  0  0  0  0  0  0  0  0999 V2000
   -4.2139    0.3401   -0.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532   -0.2508    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101   -0.7833    1.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615   -0.3611   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039    0.1511    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    0.1121    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -1.0306    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159   -1.0292    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961    0.0836   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428    0.0618   -0.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663    1.2230   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    1.2067   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    0.2860   -1.5002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    0.1511   -2.3852 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -1.7655    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -1.4653   -0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -0.5187    1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    1.1629    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -1.9020    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174   -1.9237    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9128    0.8529   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518    2.0977   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752    2.1229   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    1.1785   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  4 13  1  0
 13 14  1  0
 12  6  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
M  END
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PDB for HMDB0258045 ((2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid)

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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   6.930   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
HETATM   13 Cl   UNK     0      -2.667   4.620   0.000  0.00  0.00          Cl+0
HETATM   14  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12                                                            
CONECT   14    3                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0258045 ((2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid)

COMPND    HMDB0258045
HETATM    1  O1  UNL     1      -4.214   0.340  -0.369  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.353  -0.251   0.306  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.710  -0.783   1.526  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.962  -0.361  -0.234  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.004   0.151   0.798  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.422   0.112   0.414  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.200  -1.031   0.629  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.516  -1.029   0.285  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.096   0.084  -0.272  1.00  0.00           C  
HETATM   10  O3  UNL     1       4.443   0.062  -0.616  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.366   1.223  -0.498  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.037   1.207  -0.145  1.00  0.00           C  
HETATM   13  N1  UNL     1      -1.929   0.286  -1.500  1.00  0.00           N  
HETATM   14 CL1  UNL     1      -0.473   0.151  -2.385  1.00  0.00          CL  
HETATM   15  H1  UNL     1      -3.932  -1.766   1.627  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.731  -1.465  -0.352  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.143  -0.519   1.698  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.277   1.163   1.168  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.712  -1.902   1.074  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.117  -1.924   0.455  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.913   0.853  -1.027  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.852   2.098  -0.944  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.475   2.123  -0.333  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.422   1.178  -1.558  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5   13   16
CONECT    5    6   17   18
CONECT    6    7    7   12
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   10   11
CONECT   10   21
CONECT   11   12   12   22
CONECT   12   23
CONECT   13   14   24
END
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SMILES for HMDB0258045 ((2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid)

OC(=O)C(CC1=CC=C(O)C=C1)NCl
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INCHI for HMDB0258045 ((2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid)

InChI=1S/C9H10ClNO3/c10-11-8(9(13)14)5-6-1-3-7(12)4-2-6/h1-4,8,11-12H,5H2,(H,13,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(Chloroamino)-3-(4-hydroxyphenyl)propanoateGenerator
(2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoateGenerator
Chemical FormulaC9H10ClNO3
Average Molecular Weight215.63
Monoisotopic Molecular Weight215.0349209
IUPAC Name2-(chloroamino)-3-(4-hydroxyphenyl)propanoic acid
Traditional Name2-(chloroamino)-3-(4-hydroxyphenyl)propanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C(CC1=CC=C(O)C=C1)NCl
InChI Identifier
InChI=1S/C9H10ClNO3/c10-11-8(9(13)14)5-6-1-3-7(12)4-2-6/h1-4,8,11-12H,5H2,(H,13,14)
InChI KeyHKDIYFPRGVYHOI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentTyrosine and derivatives
Alternative Parents
Substituents
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • 3-phenylpropanoic-acid
  • Amphetamine or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • 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-1.6ALOGPS
logP1.65ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.91ChemAxon
pKa (Strongest Basic)1.62ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.56 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity62.93 m³·mol⁻¹ChemAxon
Polarizability20.13 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]+141.57630932474
DeepCCS[M-H]-139.1830932474
DeepCCS[M-2H]-174.04930932474
DeepCCS[M+Na]+148.55730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic AcidOC(=O)C(CC1=CC=C(O)C=C1)NCl3284.0Standard polar33892256
(2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic AcidOC(=O)C(CC1=CC=C(O)C=C1)NCl1933.7Standard non polar33892256
(2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic AcidOC(=O)C(CC1=CC=C(O)C=C1)NCl2036.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(Cl)[Si](C)(C)C2072.4Semi standard non polar33892256
(2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(Cl)[Si](C)(C)C1986.9Standard non polar33892256
(2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(Cl)[Si](C)(C)C2305.8Standard polar33892256
(2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(Cl)[Si](C)(C)C(C)(C)C2775.3Semi standard non polar33892256
(2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(Cl)[Si](C)(C)C(C)(C)C2645.9Standard non polar33892256
(2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(Cl)[Si](C)(C)C(C)(C)C2583.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ab9-2900000000-669789100ddceb3abeec2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-(Chloroamino)-3-(4-hydroxyphenyl)propanoic Acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID11344712
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22326134
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 ]