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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:57:14 UTC

Update Date

2021-09-26 22:54:38 UTC

HMDB ID

HMDB0245906

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Acetyl-S-(3-hydroxypropyl)cysteine

Description

N-Acetyl-S-(3-hydroxypropyl)cysteine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on N-Acetyl-S-(3-hydroxypropyl)cysteine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-acetyl-s-(3-hydroxypropyl)cysteine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Acetyl-S-(3-hydroxypropyl)cysteine 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

HMDB0245906
     RDKit          3D
N-Acetyl-S-(3-hydroxypropyl)cysteine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.6695   -1.2751    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -0.6398   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116   -1.0328   -1.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    0.3672   -0.1337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859    0.9198   -1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    0.9910   -1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -0.5953   -1.8718 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693   -1.2441   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -0.3200    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -0.7190    1.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267   -0.7676    2.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756    2.3443   -1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    2.8393   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963    3.0955   -2.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727   -0.6333    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -1.4675    1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621   -2.2400    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    0.6620    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    0.4090   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415    1.6937   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708    1.4987   -2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -2.2573   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -1.2988    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -0.3478    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056    0.7011    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589   -1.7025    2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466    0.0220    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -1.4464    2.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008    3.9876   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
M  END


  Mrv1652309112100572D          

 14 13  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245906

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC(CSCCCO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO4S/c1-6(11)9-7(8(12)13)5-14-4-2-3-10/h7,10H,2-5H2,1H3,(H,9,11)(H,12,13)

> <INCHI_KEY>
FMWPQZPFBAHHMB-UHFFFAOYSA-N

> <FORMULA>
C8H15NO4S

> <MOLECULAR_WEIGHT>
221.27

> <EXACT_MASS>
221.072179141

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.827952219850662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-acetamido-3-[(3-hydroxypropyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-1.0582237696666672

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.87818745384389

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.906625467888945

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9963914675961592

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
53.52530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetamido-3-[(3-hydroxypropyl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245906
     RDKit          3D
N-Acetyl-S-(3-hydroxypropyl)cysteine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.6695   -1.2751    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -0.6398   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116   -1.0328   -1.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    0.3672   -0.1337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859    0.9198   -1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    0.9910   -1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -0.5953   -1.8718 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693   -1.2441   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -0.3200    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -0.7190    1.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267   -0.7676    2.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756    2.3443   -1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    2.8393   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963    3.0955   -2.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727   -0.6333    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -1.4675    1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621   -2.2400    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    0.6620    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    0.4090   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415    1.6937   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708    1.4987   -2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -2.2573   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -1.2988    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -0.3478    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056    0.7011    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589   -1.7025    2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466    0.0220    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -1.4464    2.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008    3.9876   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 14 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       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.596   6.311   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       6.930   4.001   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      10.931   4.771   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.264   6.311   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.597   7.081   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.930   7.081   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    5   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0245906
HETATM    1  C1  UNL     1      -2.670  -1.275   1.245  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.291  -0.640  -0.042  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.912  -1.033  -1.072  1.00  0.00           O  
HETATM    4  N1  UNL     1      -1.278   0.367  -0.134  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.986   0.920  -1.423  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.444   0.991  -1.810  1.00  0.00           C  
HETATM    7  S1  UNL     1       1.300  -0.595  -1.872  1.00  0.00           S  
HETATM    8  C5  UNL     1       1.469  -1.244  -0.190  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.400  -0.320   0.550  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.650  -0.719   1.970  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.527  -0.768   2.757  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.476   2.344  -1.375  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.014   2.839  -0.370  1.00  0.00           O  
HETATM   14  O4  UNL     1      -1.296   3.096  -2.526  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.373  -0.633   1.827  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.772  -1.467   1.879  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.162  -2.240   1.053  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.793   0.662   0.746  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.557   0.409  -2.232  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.942   1.694  -1.087  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.471   1.499  -2.814  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.948  -2.257  -0.268  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.465  -1.299   0.229  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.376  -0.348   0.014  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.006   0.701   0.443  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.159  -1.703   2.046  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.347   0.022   2.409  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.875  -1.446   2.542  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.801   3.988  -2.496  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5   18
CONECT    5    6   12   19
CONECT    6    7   20   21
CONECT    7    8
CONECT    8    9   22   23
CONECT    9   10   24   25
CONECT   10   11   26   27
CONECT   11   28
CONECT   12   13   13   14
CONECT   14   29
END

HMDB0245906
     RDKit          3D
N-Acetyl-S-(3-hydroxypropyl)cysteine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.6695   -1.2751    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -0.6398   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116   -1.0328   -1.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    0.3672   -0.1337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859    0.9198   -1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    0.9910   -1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -0.5953   -1.8718 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693   -1.2441   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -0.3200    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -0.7190    1.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267   -0.7676    2.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756    2.3443   -1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    2.8393   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963    3.0955   -2.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727   -0.6333    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -1.4675    1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621   -2.2400    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    0.6620    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    0.4090   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415    1.6937   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708    1.4987   -2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -2.2573   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -1.2988    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -0.3478    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056    0.7011    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589   -1.7025    2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466    0.0220    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -1.4464    2.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008    3.9876   -2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₅NO₄S

Average Molecular Weight

221.27

Monoisotopic Molecular Weight

221.072179141

IUPAC Name

2-acetamido-3-[(3-hydroxypropyl)sulfanyl]propanoic acid

Traditional Name

2-acetamido-3-[(3-hydroxypropyl)sulfanyl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC(CSCCCO)C(O)=O

InChI Identifier

InChI=1S/C8H15NO4S/c1-6(11)9-7(8(12)13)5-14-4-2-3-10/h7,10H,2-5H2,1H3,(H,9,11)(H,12,13)

InChI Key

FMWPQZPFBAHHMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Cysteine or derivatives
Fatty acid
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Dialkylthioether
Sulfenyl compound
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
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)

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	-0.51	ALOGPS
logP	-1.1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.91	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	53.53 m³·mol⁻¹	ChemAxon
Polarizability	22.83 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]+	142.475	30932474
DeepCCS	[M-H]-	138.647	30932474
DeepCCS	[M-2H]-	176.006	30932474
DeepCCS	[M+Na]+	151.607	30932474
AllCCS	[M+H]+	147.5	32859911
AllCCS	[M+H-H2O]+	144.2	32859911
AllCCS	[M+NH4]+	150.5	32859911
AllCCS	[M+Na]+	151.4	32859911
AllCCS	[M-H]-	147.6	32859911
AllCCS	[M+Na-2H]-	148.9	32859911
AllCCS	[M+HCOO]-	150.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-S-(3-hydroxypropyl)cysteine	CC(=O)NC(CSCCCO)C(O)=O	3293.4	Standard polar	33892256
N-Acetyl-S-(3-hydroxypropyl)cysteine	CC(=O)NC(CSCCCO)C(O)=O	1833.5	Standard non polar	33892256
N-Acetyl-S-(3-hydroxypropyl)cysteine	CC(=O)NC(CSCCCO)C(O)=O	1934.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-S-(3-hydroxypropyl)cysteine,3TMS,isomer #1	CC(=O)N(C(CSCCCO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2015.1	Semi standard non polar	33892256
N-Acetyl-S-(3-hydroxypropyl)cysteine,3TMS,isomer #1	CC(=O)N(C(CSCCCO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2064.7	Standard non polar	33892256
N-Acetyl-S-(3-hydroxypropyl)cysteine,3TMS,isomer #1	CC(=O)N(C(CSCCCO[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2220.8	Standard polar	33892256
N-Acetyl-S-(3-hydroxypropyl)cysteine,3TBDMS,isomer #1	CC(=O)N(C(CSCCCO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2724.7	Semi standard non polar	33892256
N-Acetyl-S-(3-hydroxypropyl)cysteine,3TBDMS,isomer #1	CC(=O)N(C(CSCCCO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2669.0	Standard non polar	33892256
N-Acetyl-S-(3-hydroxypropyl)cysteine,3TBDMS,isomer #1	CC(=O)N(C(CSCCCO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2597.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-S-(3-hydroxypropyl)cysteine GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9210000000-2b417031dd3dc8535501	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-S-(3-hydroxypropyl)cysteine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-S-(3-hydroxypropyl)cysteine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-S-(3-hydroxypropyl)cysteine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-S-(3-hydroxypropyl)cysteine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-S-(3-hydroxypropyl)cysteine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-S-(3-hydroxypropyl)cysteine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-S-(3-hydroxypropyl)cysteine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-S-(3-hydroxypropyl)cysteine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-S-(3-hydroxypropyl)cysteine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-S-(3-hydroxypropyl)cysteine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-S-(3-hydroxypropyl)cysteine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-S-(3-hydroxypropyl)cysteine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-S-(3-hydroxypropyl)cysteine GC-MS (TBDMS_2_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 - N-Acetyl-S-(3-hydroxypropyl)cysteine 10V, Positive-QTOF	splash10-00di-4690000000-9754fa29c8749b5fc6b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-S-(3-hydroxypropyl)cysteine 20V, Positive-QTOF	splash10-001i-9400000000-b86d22b851592d0130f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-S-(3-hydroxypropyl)cysteine 40V, Positive-QTOF	splash10-0095-9000000000-00234d1d346c7ccc3128	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-S-(3-hydroxypropyl)cysteine 10V, Negative-QTOF	splash10-00b9-7970000000-d0096a8efd2b6819b33e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-S-(3-hydroxypropyl)cysteine 20V, Negative-QTOF	splash10-000i-9100000000-8d66c7bc1d9fd9406c53	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-S-(3-hydroxypropyl)cysteine 40V, Negative-QTOF	splash10-001i-9000000000-9443eb6a6d1bc3481e63	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

2616726

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3371179

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-Acetyl-S-(3-hydroxypropyl)cysteine (HMDB0245906)

MOL for HMDB0245906 (N-Acetyl-S-(3-hydroxypropyl)cysteine)

3D MOL for HMDB0245906 (N-Acetyl-S-(3-hydroxypropyl)cysteine)

3D SDF for HMDB0245906 (N-Acetyl-S-(3-hydroxypropyl)cysteine)

3D-SDF for HMDB0245906 (N-Acetyl-S-(3-hydroxypropyl)cysteine)

PDB for HMDB0245906 (N-Acetyl-S-(3-hydroxypropyl)cysteine)

3D PDB for HMDB0245906 (N-Acetyl-S-(3-hydroxypropyl)cysteine)

SMILES for HMDB0245906 (N-Acetyl-S-(3-hydroxypropyl)cysteine)

INCHI for HMDB0245906 (N-Acetyl-S-(3-hydroxypropyl)cysteine)

Structure for HMDB0245906 (N-Acetyl-S-(3-hydroxypropyl)cysteine)

3D Structure for HMDB0245906 (N-Acetyl-S-(3-hydroxypropyl)cysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra