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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:41:21 UTC

Update Date

2021-09-26 23:18:32 UTC

HMDB ID

HMDB0260423

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide

Description

N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group. Based on a literature review a small amount of articles have been published on N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[(2r)-4-(hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide 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

HMDB0260423
     RDKit          3D
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.9896   -0.6166   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385   -0.3125   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -0.0294   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798   -0.0320    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -0.9798    1.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    0.2292   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    0.1675   -2.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486    0.5671   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968    2.0486   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    3.1390    0.3132 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -0.0947   -0.6840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388   -0.9883    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -1.6820   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -1.2254    1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270   -1.5090    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149    0.2182   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030   -0.8146   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -0.3260   -2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350    0.9463    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -0.2325    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -1.8821    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185    0.2088    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    2.1766    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614    2.3105   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643    4.1540    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    0.0739   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8640   -1.0880   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727   -2.6976    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942   -1.7293   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END


  Mrv1652309122102412D          

 14 13  0  0  0  0            999 V2000
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260423

> <DATABASE_NAME>
hmdb

> <SMILES>
CC=C(CO)C(=O)C(CS)NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO3S/c1-3-7(4-11)9(13)8(5-14)10-6(2)12/h3,8,11,14H,4-5H2,1-2H3,(H,10,12)

> <INCHI_KEY>
UPGUXFGMJUKUDG-UHFFFAOYSA-N

> <FORMULA>
C9H15NO3S

> <MOLECULAR_WEIGHT>
217.28

> <EXACT_MASS>
217.077264521

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.499878446710035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
-0.12397988533333332

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.510446323124683

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.971404383290192

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7602631987461792

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
57.6715

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260423
     RDKit          3D
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.9896   -0.6166   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385   -0.3125   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -0.0294   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798   -0.0320    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -0.9798    1.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    0.2292   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    0.1675   -2.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486    0.5671   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968    2.0486   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    3.1390    0.3132 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -0.0947   -0.6840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388   -0.9883    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -1.6820   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -1.2254    1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270   -1.5090    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149    0.2182   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030   -0.8146   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -0.3260   -2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350    0.9463    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -0.2325    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -1.8821    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185    0.2088    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    2.1766    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614    2.3105   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643    4.1540    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    0.0739   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8640   -1.0880   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727   -2.6976    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942   -1.7293   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.357  -0.206   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.691  -0.976   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310  -0.206   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       0.976  -0.976   0.000  0.00  0.00           S+0
HETATM   11  N   UNK     0       3.644   2.104   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.977  -0.206   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0260423
HETATM    1  C1  UNL     1       3.990  -0.617  -0.672  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.639  -0.312  -1.200  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.613  -0.029  -0.380  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.880  -0.032   1.064  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.080  -0.980   1.726  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.324   0.229  -0.958  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.173   0.168  -2.202  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.849   0.567  -0.141  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.197   2.049  -0.231  1.00  0.00           C  
HETATM   10  S1  UNL     1       0.116   3.139   0.313  1.00  0.00           S  
HETATM   11  N1  UNL     1      -2.055  -0.095  -0.684  1.00  0.00           N  
HETATM   12  C8  UNL     1      -2.739  -0.988   0.168  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.962  -1.682  -0.333  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.352  -1.225   1.347  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.927  -1.509   0.015  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.415   0.218  -0.076  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.703  -0.815  -1.486  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.504  -0.326  -2.277  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.635   0.946   1.511  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.956  -0.232   1.268  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.182  -1.882   1.309  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.718   0.209   0.881  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.112   2.177   0.405  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.461   2.311  -1.275  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.464   4.154   1.111  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.394   0.074  -1.631  1.00  0.00           H  
HETATM   27  H13 UNL     1      -4.864  -1.088  -0.078  1.00  0.00           H  
HETATM   28  H14 UNL     1      -4.073  -2.698   0.117  1.00  0.00           H  
HETATM   29  H15 UNL     1      -3.894  -1.729  -1.435  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   18
CONECT    3    4    6
CONECT    4    5   19   20
CONECT    5   21
CONECT    6    7    7    8
CONECT    8    9   11   22
CONECT    9   10   23   24
CONECT   10   25
CONECT   11   12   26
CONECT   12   13   14   14
CONECT   13   27   28   29
END

HMDB0260423
     RDKit          3D
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.9896   -0.6166   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385   -0.3125   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -0.0294   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798   -0.0320    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -0.9798    1.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    0.2292   -0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    0.1675   -2.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486    0.5671   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968    2.0486   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    3.1390    0.3132 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -0.0947   -0.6840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388   -0.9883    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -1.6820   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -1.2254    1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270   -1.5090    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149    0.2182   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030   -0.8146   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -0.3260   -2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350    0.9463    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556   -0.2325    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -1.8821    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185    0.2088    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    2.1766    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614    2.3105   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643    4.1540    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    0.0739   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8640   -1.0880   -0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727   -2.6976    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942   -1.7293   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulphanylhex-4-en-2-yl]acetamide	Generator
N-[4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]ethanimidate	HMDB
N-[4-(Hydroxymethyl)-3-oxo-1-sulphanylhex-4-en-2-yl]ethanimidate	HMDB
N-[4-(Hydroxymethyl)-3-oxo-1-sulphanylhex-4-en-2-yl]ethanimidic acid	HMDB

Chemical Formula

C₉H₁₅NO₃S

Average Molecular Weight

217.28

Monoisotopic Molecular Weight

217.077264521

IUPAC Name

N-[4-(hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide

Traditional Name

N-[4-(hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide

CAS Registry Number

Not Available

SMILES

CC=C(CO)C(=O)C(CS)NC(C)=O

InChI Identifier

InChI=1S/C9H15NO3S/c1-3-7(4-11)9(13)8(5-14)10-6(2)12/h3,8,11,14H,4-5H2,1-2H3,(H,10,12)

InChI Key

UPGUXFGMJUKUDG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-hydroxy ketones

Alternative Parents

Substituents

Alpha-branched alpha,beta-unsaturated-ketone
Beta-hydroxy ketone
Acetamide
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Alkylthiol
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organosulfur compound
Organonitrogen compound
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	0.97	ALOGPS
logP	-0.12	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.97	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	57.67 m³·mol⁻¹	ChemAxon
Polarizability	22.5 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	149.399	32859911
AllCCS	[M+H-H2O]+	145.837	32859911
AllCCS	[M+Na]+	153.659	32859911
AllCCS	[M+NH4]+	152.707	32859911
AllCCS	[M-H]-	148.143	32859911
AllCCS	[M+Na-2H]-	149.477	32859911
AllCCS	[M+HCOO]-	151.024	32859911
DeepCCS	[M+H]+	158.624	30932474
DeepCCS	[M-H]-	154.934	30932474
DeepCCS	[M-2H]-	191.794	30932474
DeepCCS	[M+Na]+	167.51	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.38 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0426 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.89 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1821.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	262.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	91.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	160.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	53.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	281.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	347.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	255.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	693.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	205.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1089.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	222.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	220.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	460.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	230.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	115.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide	CC=C(CO)C(=O)C(CS)NC(C)=O	3103.5	Standard polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide	CC=C(CO)C(=O)C(CS)NC(C)=O	1778.3	Standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide	CC=C(CO)C(=O)C(CS)NC(C)=O	1912.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TMS,isomer #1	CC=C(CO[Si](C)(C)C)C(=O)C(CS[Si](C)(C)C)NC(C)=O	2055.0	Semi standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TMS,isomer #1	CC=C(CO[Si](C)(C)C)C(=O)C(CS[Si](C)(C)C)NC(C)=O	2110.5	Standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TMS,isomer #1	CC=C(CO[Si](C)(C)C)C(=O)C(CS[Si](C)(C)C)NC(C)=O	2479.5	Standard polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TMS,isomer #2	CC=C(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C(CS)NC(C)=O	2055.3	Semi standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TMS,isomer #2	CC=C(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C(CS)NC(C)=O	1976.8	Standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TMS,isomer #2	CC=C(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C(CS)NC(C)=O	2356.6	Standard polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TMS,isomer #3	CC=C(CO[Si](C)(C)C)C(=O)C(CS)N(C(C)=O)[Si](C)(C)C	1924.5	Semi standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TMS,isomer #3	CC=C(CO[Si](C)(C)C)C(=O)C(CS)N(C(C)=O)[Si](C)(C)C	1992.2	Standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TMS,isomer #3	CC=C(CO[Si](C)(C)C)C(=O)C(CS)N(C(C)=O)[Si](C)(C)C	2286.9	Standard polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TMS,isomer #4	CC=C(CO)C(O[Si](C)(C)C)=C(CS[Si](C)(C)C)NC(C)=O	2114.7	Semi standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TMS,isomer #4	CC=C(CO)C(O[Si](C)(C)C)=C(CS[Si](C)(C)C)NC(C)=O	2153.0	Standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TMS,isomer #4	CC=C(CO)C(O[Si](C)(C)C)=C(CS[Si](C)(C)C)NC(C)=O	2723.4	Standard polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TMS,isomer #5	CC=C(CO)C(=O)C(CS[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2023.2	Semi standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TMS,isomer #5	CC=C(CO)C(=O)C(CS[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2138.7	Standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TMS,isomer #5	CC=C(CO)C(=O)C(CS[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2564.1	Standard polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TMS,isomer #6	CC=C(CO)C(O[Si](C)(C)C)=C(CS)N(C(C)=O)[Si](C)(C)C	2014.3	Semi standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TMS,isomer #6	CC=C(CO)C(O[Si](C)(C)C)=C(CS)N(C(C)=O)[Si](C)(C)C	2009.0	Standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TMS,isomer #6	CC=C(CO)C(O[Si](C)(C)C)=C(CS)N(C(C)=O)[Si](C)(C)C	2383.9	Standard polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,3TMS,isomer #1	CC=C(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C(CS[Si](C)(C)C)NC(C)=O	2165.4	Semi standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,3TMS,isomer #1	CC=C(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C(CS[Si](C)(C)C)NC(C)=O	2134.2	Standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,3TMS,isomer #1	CC=C(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C(CS[Si](C)(C)C)NC(C)=O	2352.6	Standard polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,3TMS,isomer #2	CC=C(CO[Si](C)(C)C)C(=O)C(CS[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2073.7	Semi standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,3TMS,isomer #2	CC=C(CO[Si](C)(C)C)C(=O)C(CS[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2182.5	Standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,3TMS,isomer #2	CC=C(CO[Si](C)(C)C)C(=O)C(CS[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2217.1	Standard polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,3TMS,isomer #3	CC=C(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C(CS)N(C(C)=O)[Si](C)(C)C	2066.0	Semi standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,3TMS,isomer #3	CC=C(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C(CS)N(C(C)=O)[Si](C)(C)C	2066.4	Standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,3TMS,isomer #3	CC=C(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C(CS)N(C(C)=O)[Si](C)(C)C	2222.8	Standard polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,3TMS,isomer #4	CC=C(CO)C(O[Si](C)(C)C)=C(CS[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2161.6	Semi standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,3TMS,isomer #4	CC=C(CO)C(O[Si](C)(C)C)=C(CS[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2139.7	Standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,3TMS,isomer #4	CC=C(CO)C(O[Si](C)(C)C)=C(CS[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2403.9	Standard polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,4TMS,isomer #1	CC=C(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C(CS[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2201.5	Semi standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,4TMS,isomer #1	CC=C(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C(CS[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2150.7	Standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,4TMS,isomer #1	CC=C(CO[Si](C)(C)C)C(O[Si](C)(C)C)=C(CS[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2092.4	Standard polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TBDMS,isomer #1	CC=C(CO[Si](C)(C)C(C)(C)C)C(=O)C(CS[Si](C)(C)C(C)(C)C)NC(C)=O	2518.4	Semi standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TBDMS,isomer #1	CC=C(CO[Si](C)(C)C(C)(C)C)C(=O)C(CS[Si](C)(C)C(C)(C)C)NC(C)=O	2566.7	Standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TBDMS,isomer #1	CC=C(CO[Si](C)(C)C(C)(C)C)C(=O)C(CS[Si](C)(C)C(C)(C)C)NC(C)=O	2606.8	Standard polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TBDMS,isomer #2	CC=C(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CS)NC(C)=O	2522.2	Semi standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TBDMS,isomer #2	CC=C(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CS)NC(C)=O	2398.3	Standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TBDMS,isomer #2	CC=C(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CS)NC(C)=O	2574.9	Standard polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TBDMS,isomer #3	CC=C(CO[Si](C)(C)C(C)(C)C)C(=O)C(CS)N(C(C)=O)[Si](C)(C)C(C)(C)C	2395.5	Semi standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TBDMS,isomer #3	CC=C(CO[Si](C)(C)C(C)(C)C)C(=O)C(CS)N(C(C)=O)[Si](C)(C)C(C)(C)C	2439.1	Standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TBDMS,isomer #3	CC=C(CO[Si](C)(C)C(C)(C)C)C(=O)C(CS)N(C(C)=O)[Si](C)(C)C(C)(C)C	2492.4	Standard polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TBDMS,isomer #4	CC=C(CO)C(O[Si](C)(C)C(C)(C)C)=C(CS[Si](C)(C)C(C)(C)C)NC(C)=O	2561.7	Semi standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TBDMS,isomer #4	CC=C(CO)C(O[Si](C)(C)C(C)(C)C)=C(CS[Si](C)(C)C(C)(C)C)NC(C)=O	2573.3	Standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TBDMS,isomer #4	CC=C(CO)C(O[Si](C)(C)C(C)(C)C)=C(CS[Si](C)(C)C(C)(C)C)NC(C)=O	2773.8	Standard polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TBDMS,isomer #5	CC=C(CO)C(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2527.2	Semi standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TBDMS,isomer #5	CC=C(CO)C(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2588.1	Standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TBDMS,isomer #5	CC=C(CO)C(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2667.6	Standard polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TBDMS,isomer #6	CC=C(CO)C(O[Si](C)(C)C(C)(C)C)=C(CS)N(C(C)=O)[Si](C)(C)C(C)(C)C	2496.3	Semi standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TBDMS,isomer #6	CC=C(CO)C(O[Si](C)(C)C(C)(C)C)=C(CS)N(C(C)=O)[Si](C)(C)C(C)(C)C	2410.2	Standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,2TBDMS,isomer #6	CC=C(CO)C(O[Si](C)(C)C(C)(C)C)=C(CS)N(C(C)=O)[Si](C)(C)C(C)(C)C	2584.7	Standard polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,3TBDMS,isomer #1	CC=C(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CS[Si](C)(C)C(C)(C)C)NC(C)=O	2810.9	Semi standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,3TBDMS,isomer #1	CC=C(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CS[Si](C)(C)C(C)(C)C)NC(C)=O	2725.9	Standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,3TBDMS,isomer #1	CC=C(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CS[Si](C)(C)C(C)(C)C)NC(C)=O	2635.6	Standard polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,3TBDMS,isomer #2	CC=C(CO[Si](C)(C)C(C)(C)C)C(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2796.8	Semi standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,3TBDMS,isomer #2	CC=C(CO[Si](C)(C)C(C)(C)C)C(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2822.4	Standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,3TBDMS,isomer #2	CC=C(CO[Si](C)(C)C(C)(C)C)C(=O)C(CS[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2553.0	Standard polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,3TBDMS,isomer #3	CC=C(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CS)N(C(C)=O)[Si](C)(C)C(C)(C)C	2733.0	Semi standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,3TBDMS,isomer #3	CC=C(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CS)N(C(C)=O)[Si](C)(C)C(C)(C)C	2638.8	Standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,3TBDMS,isomer #3	CC=C(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CS)N(C(C)=O)[Si](C)(C)C(C)(C)C	2537.7	Standard polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,3TBDMS,isomer #4	CC=C(CO)C(O[Si](C)(C)C(C)(C)C)=C(CS[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2834.0	Semi standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,3TBDMS,isomer #4	CC=C(CO)C(O[Si](C)(C)C(C)(C)C)=C(CS[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2695.9	Standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,3TBDMS,isomer #4	CC=C(CO)C(O[Si](C)(C)C(C)(C)C)=C(CS[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2673.9	Standard polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,4TBDMS,isomer #1	CC=C(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CS[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	3041.3	Semi standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,4TBDMS,isomer #1	CC=C(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CS[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2833.6	Standard non polar	33892256
N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide,4TBDMS,isomer #1	CC=C(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CS[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2556.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-9300000000-dc5f8c3717b39ac3c327	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

Not Available

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-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide (HMDB0260423)

MOL for HMDB0260423 (N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide)

3D MOL for HMDB0260423 (N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide)

3D SDF for HMDB0260423 (N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide)

3D-SDF for HMDB0260423 (N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide)

PDB for HMDB0260423 (N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide)

3D PDB for HMDB0260423 (N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide)

SMILES for HMDB0260423 (N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide)

INCHI for HMDB0260423 (N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide)

Structure for HMDB0260423 (N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide)

3D Structure for HMDB0260423 (N-[(2R)-4-(Hydroxymethyl)-3-oxo-1-sulfanylhex-4-en-2-yl]acetamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra