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Showing metabocard for S-Allylmercapturic acid (HMDB0240556)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2019-10-11 16:39:42 UTC
Update Date2022-03-07 03:18:19 UTC
HMDB IDHMDB0240556
Secondary Accession NumbersNone
Metabolite Identification
Common NameS-Allylmercapturic acid
DescriptionS-Allylmercapturic acid, also known as S-allylmercaptate, 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 very few articles have been published on S-Allylmercapturic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240556 (S-Allylmercapturic acid)


  Mrv1652310111918392D          

 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  2  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  6  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  6  0  0  0
M  END
Download

3D MOL for HMDB0240556 (S-Allylmercapturic acid)

HMDB0240556
     RDKit          3D
S-Allylmercapturic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.5888   -0.1044    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    0.9842   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    2.0129   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    2.1047   -1.3968 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    0.6434   -1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728    0.4867   -0.4046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6790   -0.8029   -0.6769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -1.2687    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914   -2.5423   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -0.5917    1.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    0.4824    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506    1.5912    1.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.6299    1.5787 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -0.2447    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756   -0.8579   -0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    1.1335   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    1.8574    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700    3.0152   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206   -0.2939   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368    0.7056   -2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    1.2442   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692   -2.3607   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119   -3.3838   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7227   -2.8706    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053    0.3323    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   -0.6423    2.5516 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  1
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 13 26  1  0
M  END
Download

3D SDF for HMDB0240556 (S-Allylmercapturic acid)


  Mrv1652310111918392D          

 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  2  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  6  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  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0240556

> <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-/m1/s1

> <INCHI_KEY>
LKRAEHUDIUJBSF-SSDOTTSWSA-N

> <FORMULA>
C8H13NO3S

> <MOLECULAR_WEIGHT>
203.26

> <EXACT_MASS>
203.061614457

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.87029180737572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240556 (S-Allylmercapturic acid)

HMDB0240556
     RDKit          3D
S-Allylmercapturic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.5888   -0.1044    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016    0.9842   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    2.0129   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    2.1047   -1.3968 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    0.6434   -1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728    0.4867   -0.4046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6790   -0.8029   -0.6769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -1.2687    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914   -2.5423   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -0.5917    1.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    0.4824    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506    1.5912    1.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.6299    1.5787 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984   -0.2447    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756   -0.8579   -0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    1.1335   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    1.8574    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700    3.0152   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206   -0.2939   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368    0.7056   -2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    1.2442   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692   -2.3607   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119   -3.3838   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7227   -2.8706    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1053    0.3323    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   -0.6423    2.5516 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  1
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 13 26  1  0
M  END
Download

PDB for HMDB0240556 (S-Allylmercapturic acid)

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 HMDB0240556 (S-Allylmercapturic acid)

COMPND    HMDB0240556
HETATM    1  C1  UNL     1       3.589  -0.104   0.018  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.302   0.984  -0.689  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.328   2.013  -0.194  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.004   2.105  -1.397  1.00  0.00           S  
HETATM    5  C4  UNL     1       0.001   0.643  -1.511  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.973   0.487  -0.405  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.679  -0.803  -0.677  1.00  0.00           N  
HETATM    8  C6  UNL     1      -2.479  -1.269   0.225  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.191  -2.542  -0.014  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.680  -0.592   1.415  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.400   0.482   0.924  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.351   1.591   1.551  1.00  0.00           O  
HETATM   13  O3  UNL     1       0.104  -0.630   1.579  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.098  -0.245   0.981  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.276  -0.858  -0.302  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.779   1.134  -1.638  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.061   1.857   0.836  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.870   3.015  -0.204  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.621  -0.294  -1.636  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.537   0.706  -2.517  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.787   1.244  -0.540  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.969  -2.361  -0.782  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.512  -3.384  -0.258  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.723  -2.871   0.924  1.00  0.00           H  
HETATM   25  H12 UNL     1      -3.105   0.332   1.411  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.354  -0.642   2.552  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 HMDB0240556 (S-Allylmercapturic acid)

[H][C@](CSCC=C)(N=C(C)O)C(O)=O
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INCHI for HMDB0240556 (S-Allylmercapturic acid)

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-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
S-AllylmercaptateGenerator
S-Allylmercaptic acidGenerator
AllylmercaptateHMDB
Allylmercaptic acidHMDB
Chemical FormulaC8H13NO3S
Average Molecular Weight203.26
Monoisotopic Molecular Weight203.061614457
IUPAC Name(2S)-2-[(1-hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulfanyl)propanoic acid
Traditional Name(2S)-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-/m1/s1
InChI KeyLKRAEHUDIUJBSF-SSDOTTSWSA-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Cysteine or derivatives
  • S-alkyl-l-cysteine
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Allyl sulfur compound
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Thioether
  • Sulfenyl compound
  • Dialkylthioether
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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]+138.23430932474
DeepCCS[M-H]-135.84730932474
DeepCCS[M-2H]-171.40730932474
DeepCCS[M+Na]+145.86630932474

Predicted Kovats Retention Indices

Underivatized

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

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
S-Allylmercapturic acid,1TMS,isomer #1C=CCSC[C@@H](N=C(C)O[Si](C)(C)C)C(=O)O1650.7Semi standard non polar33892256
S-Allylmercapturic acid,1TMS,isomer #2C=CCSC[C@@H](N=C(C)O)C(=O)O[Si](C)(C)C1598.5Semi standard non polar33892256
S-Allylmercapturic acid,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
S-Allylmercapturic acid,1TBDMS,isomer #1C=CCSC[C@@H](N=C(C)O[Si](C)(C)C(C)(C)C)C(=O)O1870.6Semi standard non polar33892256
S-Allylmercapturic acid,1TBDMS,isomer #2C=CCSC[C@@H](N=C(C)O)C(=O)O[Si](C)(C)C(C)(C)C1823.9Semi standard non polar33892256
S-Allylmercapturic acid,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 - S-Allylmercapturic acid 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 - S-Allylmercapturic acid 10V, Positive-QTOFsplash10-0f6t-4910000000-a12b11887f08672c6e722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Allylmercapturic acid 20V, Positive-QTOFsplash10-001i-9400000000-1def0be034c985b394532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Allylmercapturic acid 40V, Positive-QTOFsplash10-0006-9000000000-e4800f0bf48b749eaf632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Allylmercapturic acid 10V, Negative-QTOFsplash10-00di-9420000000-0e47d3513570545ee8f92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Allylmercapturic acid 20V, Negative-QTOFsplash10-001r-9600000000-4b26abef21e39748abb02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Allylmercapturic acid 40V, Negative-QTOFsplash10-00di-9000000000-52236eea1a44502b71782021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093754
KNApSAcK IDNot Available
Chemspider ID8640899
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10465488
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