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Showing metabocard for N-Acetyl-S-allylcysteine (HMDB0240543)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-10-11 16:04:57 UTC
Update Date2022-03-07 03:18:18 UTC
HMDB IDHMDB0240543
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Acetyl-S-allylcysteine
DescriptionN-Acetyl-S-allylcysteine belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. Based on a literature review very few articles have been published on N-Acetyl-S-allylcysteine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240543 (N-Acetyl-S-allylcysteine)


  Mrv1652310111918052D          

 14 13  0  0  1  0            999 V2000
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  4  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
  7  9  1  1  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  1  1  0  0  0
M  END
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3D MOL for HMDB0240543 (N-Acetyl-S-allylcysteine)

HMDB0240543
     RDKit          3D
N-Acetyl-S-allylcysteine
 26 25  0  0  0  0  0  0  0  0999 V2000
   -4.4015    0.2153   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3219   -0.5587   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -0.7148    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    0.4281    0.1518 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    0.0597    0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -0.3956   -0.4430 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9811   -0.6944    0.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.1437   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.6091    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    0.8874   -1.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    0.7875   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    0.6183   -2.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    2.0399   -0.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5673    0.8241   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382    0.3120   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2083   -1.1102    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746   -0.3684    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -1.7092    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -0.8429    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    0.9301    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -1.2715   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015   -0.4203    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493   -1.6688    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118   -0.0431   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177    0.7469   -2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    2.7016   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  6
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 13 26  1  0
M  END
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3D SDF for HMDB0240543 (N-Acetyl-S-allylcysteine)


  Mrv1652310111918052D          

 14 13  0  0  1  0            999 V2000
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  4  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
  7  9  1  1  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240543

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](CSCC=C)(N=C(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m0/s1

> <INCHI_KEY>
LKRAEHUDIUJBSF-ZETCQYMHSA-N

> <FORMULA>
C8H13NO3S

> <MOLECULAR_WEIGHT>
203.26

> <EXACT_MASS>
203.061614457

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.86795541663854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(1-hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulfanyl)propanoic acid

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
1.1227724536666661

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.1944540907326875

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.060608978324654

> <JCHEM_PKA_STRONGEST_BASIC>
1.2473001401123078

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
52.05200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(1-hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulfanyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0240543 (N-Acetyl-S-allylcysteine)

HMDB0240543
     RDKit          3D
N-Acetyl-S-allylcysteine
 26 25  0  0  0  0  0  0  0  0999 V2000
   -4.4015    0.2153   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3219   -0.5587   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -0.7148    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    0.4281    0.1518 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    0.0597    0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -0.3956   -0.4430 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9811   -0.6944    0.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.1437   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.6091    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    0.8874   -1.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    0.7875   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    0.6183   -2.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    2.0399   -0.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5673    0.8241   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382    0.3120   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2083   -1.1102    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746   -0.3684    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -1.7092    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -0.8429    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    0.9301    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -1.2715   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015   -0.4203    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493   -1.6688    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118   -0.0431   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177    0.7469   -2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    2.7016   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  6
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 13 26  1  0
M  END
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PDB for HMDB0240543 (N-Acetyl-S-allylcysteine)

HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.390   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.850   4.001   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       6.160   2.667   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.390   1.334   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.080   0.000   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       0.770   1.334   0.000  0.00  0.00           S+0
HETATM   14  H   UNK     0       2.310   1.334   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    6                                                            
CONECT    3    1    4                                                       
CONECT    4    3   13                                                       
CONECT    5    7   13                                                       
CONECT    6    2    9   10                                                  
CONECT    7    5    8    9   14                                             
CONECT    8    7   11   12                                                  
CONECT    9    6    7                                                       
CONECT   10    6                                                            
CONECT   11    8                                                            
CONECT   12    8                                                            
CONECT   13    4    5                                                       
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0240543 (N-Acetyl-S-allylcysteine)

COMPND    HMDB0240543
HETATM    1  C1  UNL     1      -4.401   0.215  -1.080  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.322  -0.559  -0.044  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.086  -0.715   0.742  1.00  0.00           C  
HETATM    4  S1  UNL     1      -1.830   0.428   0.152  1.00  0.00           S  
HETATM    5  C4  UNL     1      -0.178   0.060   0.767  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.663  -0.396  -0.443  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.981  -0.694   0.007  1.00  0.00           N  
HETATM    8  C6  UNL     1       3.078  -0.144  -0.348  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.357  -0.609   0.242  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.133   0.887  -1.265  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.607   0.788  -1.367  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.729   0.618  -2.584  1.00  0.00           O  
HETATM   13  O3  UNL     1       0.430   2.040  -0.868  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.567   0.824  -1.479  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.338   0.312  -1.618  1.00  0.00           H  
HETATM   16  H3  UNL     1      -5.208  -1.110   0.311  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.375  -0.368   1.812  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.696  -1.709   0.861  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.228  -0.843   1.428  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.287   0.930   1.222  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.213  -1.272  -0.934  1.00  0.00           H  
HETATM   22  H9  UNL     1       4.401  -0.420   1.350  1.00  0.00           H  
HETATM   23  H10 UNL     1       4.549  -1.669   0.017  1.00  0.00           H  
HETATM   24  H11 UNL     1       5.212  -0.043  -0.187  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.418   0.747  -2.219  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.171   2.702  -0.697  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4   17   18
CONECT    4    5
CONECT    5    6   19   20
CONECT    6    7   11   21
CONECT    7    8    8
CONECT    8    9   10
CONECT    9   22   23   24
CONECT   10   25
CONECT   11   12   12   13
CONECT   13   26
END
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SMILES for HMDB0240543 (N-Acetyl-S-allylcysteine)

[H][C@@](CSCC=C)(N=C(C)O)C(O)=O
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INCHI for HMDB0240543 (N-Acetyl-S-allylcysteine)

InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2R)-2-[(1-Hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulfanyl)propanoateHMDB
(2R)-2-[(1-Hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulphanyl)propanoateHMDB
(2R)-2-[(1-Hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulphanyl)propanoic acidHMDB
Chemical FormulaC8H13NO3S
Average Molecular Weight203.26
Monoisotopic Molecular Weight203.061614457
IUPAC Name(2R)-2-[(1-hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulfanyl)propanoic acid
Traditional Name(2R)-2-[(1-hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulfanyl)propanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](CSCC=C)(N=C(C)O)C(O)=O
InChI Identifier
InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m0/s1
InChI KeyLKRAEHUDIUJBSF-ZETCQYMHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-L-alpha-amino acids
Alternative Parents
Substituents
  • N-acyl-l-alpha-amino acid
  • Cysteine or derivatives
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Allyl sulfur compound
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Thioether
  • Sulfenyl compound
  • Dialkylthioether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.45ALOGPS
logP1.12ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)4.06ChemAxon
pKa (Strongest Basic)1.25ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.89 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity52.05 m³·mol⁻¹ChemAxon
Polarizability20.87 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+137.66230932474
DeepCCS[M-H]-135.28630932474
DeepCCS[M-2H]-170.81430932474
DeepCCS[M+Na]+145.27330932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.3.15 minutes32390414
Predicted by Siyang on May 30, 202210.3276 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.6 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1574.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid295.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid87.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid182.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid65.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid349.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid489.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)111.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid728.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid316.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1163.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid253.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid248.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate550.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA219.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water128.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Acetyl-S-allylcysteine[H][C@@](CSCC=C)(N=C(C)O)C(O)=O2872.1Standard polar33892256
N-Acetyl-S-allylcysteine[H][C@@](CSCC=C)(N=C(C)O)C(O)=O1576.2Standard non polar33892256
N-Acetyl-S-allylcysteine[H][C@@](CSCC=C)(N=C(C)O)C(O)=O1719.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Acetyl-S-allylcysteine,1TMS,isomer #1C=CCSC[C@H](N=C(C)O[Si](C)(C)C)C(=O)O1650.7Semi standard non polar33892256
N-Acetyl-S-allylcysteine,1TMS,isomer #2C=CCSC[C@H](N=C(C)O)C(=O)O[Si](C)(C)C1598.5Semi standard non polar33892256
N-Acetyl-S-allylcysteine,2TMS,isomer #1C=CCSC[C@H](N=C(C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1697.7Semi standard non polar33892256
N-Acetyl-S-allylcysteine,1TBDMS,isomer #1C=CCSC[C@H](N=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O1870.6Semi standard non polar33892256
N-Acetyl-S-allylcysteine,1TBDMS,isomer #2C=CCSC[C@H](N=C(C)O)C(=O)O[Si](C)(C)C(C)(C)C1823.9Semi standard non polar33892256
N-Acetyl-S-allylcysteine,2TBDMS,isomer #1C=CCSC[C@H](N=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2124.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-S-allylcysteine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-S-allylcysteine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-S-allylcysteine 10V, Positive-QTOFsplash10-0w3c-4930000000-afd1cf15a89cf225c9f32019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-S-allylcysteine 20V, Positive-QTOFsplash10-01xx-9800000000-73a2735dd60488643e242019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-S-allylcysteine 40V, Positive-QTOFsplash10-007o-9200000000-584cdfe18ca295587ef82019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-S-allylcysteine 10V, Negative-QTOFsplash10-0w90-4950000000-5313d9fecbc039f4c7612019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-S-allylcysteine 20V, Negative-QTOFsplash10-00di-9600000000-8a4fcd9a654ef28736d72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-S-allylcysteine 40V, Negative-QTOFsplash10-05a9-9200000000-6cca6e48575eebae75462019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-S-allylcysteine 10V, Positive-QTOFsplash10-0f6t-4910000000-a12b11887f08672c6e722021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-S-allylcysteine 20V, Positive-QTOFsplash10-001i-9400000000-1def0be034c985b394532021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-S-allylcysteine 40V, Positive-QTOFsplash10-0006-9000000000-e4800f0bf48b749eaf632021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-S-allylcysteine 10V, Negative-QTOFsplash10-00di-9420000000-0e47d3513570545ee8f92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-S-allylcysteine 20V, Negative-QTOFsplash10-001r-9600000000-4b26abef21e39748abb02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-S-allylcysteine 40V, Negative-QTOFsplash10-00di-9000000000-52236eea1a44502b71782021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093738
KNApSAcK IDNot Available
Chemspider ID134378
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound152467
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available