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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:31:27 UTC

Update Date

2021-09-26 23:09:28 UTC

HMDB ID

HMDB0255000

Secondary Accession Numbers

None

Metabolite Identification

Common Name

n-(3-Chloro-2-hydroxypropyl)valine

Description

n-(3-Chloro-2-hydroxypropyl)valine belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine 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 a small amount of articles have been published on n-(3-Chloro-2-hydroxypropyl)valine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(3-chloro-2-hydroxypropyl)valine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically n-(3-Chloro-2-hydroxypropyl)valine 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

HMDB0255000
     RDKit          3D
n-(3-Chloro-2-hydroxypropyl)valine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.0049   -1.2993   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -0.1136    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511   -0.6768    1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889    0.8053    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929    0.0286    0.5435 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.5384    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -0.5425    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523   -1.7298    0.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655   -0.1368    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102    1.3928    1.7835 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925    1.5086   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168    1.4589   -1.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504    2.2821   -1.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479   -0.9803   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -1.9121   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -1.8668   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121    0.4220   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945   -1.5510    1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174   -0.9628    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703    0.1072    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143    1.5563    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549   -0.3686    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044    1.4675    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    0.6164   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -0.7409    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -1.6185   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384   -0.0219   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -0.9185    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959    3.2560   -1.2990 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 13 29  1  0
M  END

  Mrv1652309112116312D          

 13 12  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255000

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(NCC(O)CCl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16ClNO3/c1-5(2)7(8(12)13)10-4-6(11)3-9/h5-7,10-11H,3-4H2,1-2H3,(H,12,13)

> <INCHI_KEY>
ROURNSDBRYKIAJ-UHFFFAOYSA-N

> <FORMULA>
C8H16ClNO3

> <MOLECULAR_WEIGHT>
209.67

> <EXACT_MASS>
209.0818711

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.084717361548993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-chloro-2-hydroxypropyl)amino]-3-methylbutanoic acid

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-1.6956972834188406

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.017497827294449

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9304952231513042

> <JCHEM_PKA_STRONGEST_BASIC>
9.847376886266044

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
49.5733

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-chloro-2-hydroxypropyl)amino]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255000
     RDKit          3D
n-(3-Chloro-2-hydroxypropyl)valine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.0049   -1.2993   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -0.1136    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511   -0.6768    1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889    0.8053    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929    0.0286    0.5435 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.5384    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -0.5425    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523   -1.7298    0.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655   -0.1368    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102    1.3928    1.7835 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925    1.5086   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168    1.4589   -1.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504    2.2821   -1.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479   -0.9803   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -1.9121   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -1.8668   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121    0.4220   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945   -1.5510    1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174   -0.9628    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703    0.1072    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143    1.5563    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549   -0.3686    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044    1.4675    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    0.6164   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -0.7409    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -1.6185   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384   -0.0219   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -0.9185    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959    3.2560   -1.2990 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 13 29  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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   1.127   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.954   0.357   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.286   0.357   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       5.954   3.437   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      11.288   3.437   0.000  0.00  0.00          Cl+0
HETATM   13  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0255000
HETATM    1  C1  UNL     1      -2.005  -1.299  -0.797  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.225  -0.114   0.122  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.451  -0.677   1.515  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.989   0.805   0.101  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.093   0.029   0.544  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.411   0.538   0.445  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.311  -0.543   1.079  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.152  -1.730   0.374  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.766  -0.137   0.967  1.00  0.00           C  
HETATM   10 CL1  UNL     1       4.110   1.393   1.783  1.00  0.00          CL  
HETATM   11  C8  UNL     1      -0.893   1.509  -1.161  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.117   1.459  -1.889  1.00  0.00           O  
HETATM   13  O3  UNL     1      -1.950   2.282  -1.613  1.00  0.00           O  
HETATM   14  H1  UNL     1      -1.848  -0.980  -1.845  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.200  -1.912  -0.383  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.967  -1.867  -0.793  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.112   0.422  -0.235  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.795  -1.551   1.706  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.517  -0.963   1.632  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.170   0.107   2.243  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.214   1.556   0.924  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.055  -0.369   1.495  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.604   1.467   1.009  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.798   0.616  -0.595  1.00  0.00           H  
HETATM   25  H12 UNL     1       2.017  -0.741   2.127  1.00  0.00           H  
HETATM   26  H13 UNL     1       2.555  -1.618  -0.519  1.00  0.00           H  
HETATM   27  H14 UNL     1       4.038  -0.022  -0.099  1.00  0.00           H  
HETATM   28  H15 UNL     1       4.415  -0.918   1.387  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.996   3.256  -1.299  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18   19   20
CONECT    4    5   11   21
CONECT    5    6   22
CONECT    6    7   23   24
CONECT    7    8    9   25
CONECT    8   26
CONECT    9   10   27   28
CONECT   11   12   12   13
CONECT   13   29
END

HMDB0255000
     RDKit          3D
n-(3-Chloro-2-hydroxypropyl)valine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.0049   -1.2993   -0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -0.1136    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511   -0.6768    1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889    0.8053    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929    0.0286    0.5435 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.5384    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -0.5425    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523   -1.7298    0.3743 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655   -0.1368    0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102    1.3928    1.7835 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925    1.5086   -1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168    1.4589   -1.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504    2.2821   -1.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479   -0.9803   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -1.9121   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -1.8668   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121    0.4220   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945   -1.5510    1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174   -0.9628    1.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703    0.1072    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143    1.5563    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549   -0.3686    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044    1.4675    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    0.6164   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -0.7409    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -1.6185   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384   -0.0219   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -0.9185    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959    3.2560   -1.2990 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 13 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₆ClNO₃

Average Molecular Weight

209.67

Monoisotopic Molecular Weight

209.0818711

IUPAC Name

2-[(3-chloro-2-hydroxypropyl)amino]-3-methylbutanoic acid

Traditional Name

2-[(3-chloro-2-hydroxypropyl)amino]-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(NCC(O)CCl)C(O)=O

InChI Identifier

InChI=1S/C8H16ClNO3/c1-5(2)7(8(12)13)10-4-6(11)3-9/h5-7,10-11H,3-4H2,1-2H3,(H,12,13)

InChI Key

ROURNSDBRYKIAJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Valine and derivatives

Alternative Parents

Substituents

Valine or derivatives
Alpha-amino acid
Methyl-branched fatty acid
Hydroxy fatty acid
Halogenated fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Amino acid
Secondary alcohol
Halohydrin
Chlorohydrin
1,2-aminoalcohol
Secondary amine
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Amine
Alkyl halide
Alkyl chloride
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-1.5	ALOGPS
logP	-1.7	ChemAxon
logS	-0.7	ALOGPS
pKa (Strongest Acidic)	1.93	ChemAxon
pKa (Strongest Basic)	9.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.56 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	49.57 m³·mol⁻¹	ChemAxon
Polarizability	21.08 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	140.176	30932474
DeepCCS	[M-H]-	136.349	30932474
DeepCCS	[M-2H]-	173.627	30932474
DeepCCS	[M+Na]+	149.238	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
n-(3-Chloro-2-hydroxypropyl)valine	CC(C)C(NCC(O)CCl)C(O)=O	2821.5	Standard polar	33892256
n-(3-Chloro-2-hydroxypropyl)valine	CC(C)C(NCC(O)CCl)C(O)=O	1539.0	Standard non polar	33892256
n-(3-Chloro-2-hydroxypropyl)valine	CC(C)C(NCC(O)CCl)C(O)=O	1594.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
n-(3-Chloro-2-hydroxypropyl)valine,3TMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C)N(CC(CCl)O[Si](C)(C)C)[Si](C)(C)C	1785.8	Semi standard non polar	33892256
n-(3-Chloro-2-hydroxypropyl)valine,3TMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C)N(CC(CCl)O[Si](C)(C)C)[Si](C)(C)C	1760.8	Standard non polar	33892256
n-(3-Chloro-2-hydroxypropyl)valine,3TMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C)N(CC(CCl)O[Si](C)(C)C)[Si](C)(C)C	1795.6	Standard polar	33892256
n-(3-Chloro-2-hydroxypropyl)valine,3TBDMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2451.9	Semi standard non polar	33892256
n-(3-Chloro-2-hydroxypropyl)valine,3TBDMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2333.2	Standard non polar	33892256
n-(3-Chloro-2-hydroxypropyl)valine,3TBDMS,isomer #1	CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2197.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - n-(3-Chloro-2-hydroxypropyl)valine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001u-9400000000-8b2cd26b4fa63c6ba319	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-(3-Chloro-2-hydroxypropyl)valine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-(3-Chloro-2-hydroxypropyl)valine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-(3-Chloro-2-hydroxypropyl)valine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-(3-Chloro-2-hydroxypropyl)valine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-(3-Chloro-2-hydroxypropyl)valine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-(3-Chloro-2-hydroxypropyl)valine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-(3-Chloro-2-hydroxypropyl)valine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-(3-Chloro-2-hydroxypropyl)valine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-(3-Chloro-2-hydroxypropyl)valine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-(3-Chloro-2-hydroxypropyl)valine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-(3-Chloro-2-hydroxypropyl)valine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-(3-Chloro-2-hydroxypropyl)valine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-(3-Chloro-2-hydroxypropyl)valine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	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 - n-(3-Chloro-2-hydroxypropyl)valine 10V, Positive-QTOF	splash10-03xr-1940000000-de7d01467014bea9f18d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n-(3-Chloro-2-hydroxypropyl)valine 20V, Positive-QTOF	splash10-03k9-9600000000-3d35ade8b1daf7fda710	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n-(3-Chloro-2-hydroxypropyl)valine 40V, Positive-QTOF	splash10-0ael-9100000000-b73563f3f95125f3a06a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n-(3-Chloro-2-hydroxypropyl)valine 10V, Negative-QTOF	splash10-066r-0940000000-8e5c322632037fa42ea3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n-(3-Chloro-2-hydroxypropyl)valine 20V, Negative-QTOF	splash10-0159-9810000000-8b7fbbfe0764826a9931	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n-(3-Chloro-2-hydroxypropyl)valine 40V, Negative-QTOF	splash10-001i-9000000000-9079831904814d036a34	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)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156963523

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 n-(3-Chloro-2-hydroxypropyl)valine (HMDB0255000)

MOL for HMDB0255000 (n-(3-Chloro-2-hydroxypropyl)valine)

3D MOL for HMDB0255000 (n-(3-Chloro-2-hydroxypropyl)valine)

3D SDF for HMDB0255000 (n-(3-Chloro-2-hydroxypropyl)valine)

3D-SDF for HMDB0255000 (n-(3-Chloro-2-hydroxypropyl)valine)

PDB for HMDB0255000 (n-(3-Chloro-2-hydroxypropyl)valine)

3D PDB for HMDB0255000 (n-(3-Chloro-2-hydroxypropyl)valine)

SMILES for HMDB0255000 (n-(3-Chloro-2-hydroxypropyl)valine)

INCHI for HMDB0255000 (n-(3-Chloro-2-hydroxypropyl)valine)

Structure for HMDB0255000 (n-(3-Chloro-2-hydroxypropyl)valine)

3D Structure for HMDB0255000 (n-(3-Chloro-2-hydroxypropyl)valine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra