Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-11 16:46:15 UTC

Update Date

2022-03-07 03:18:19 UTC

HMDB ID

HMDB0240558

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sulforaphane-cysteine

Description

Sulforaphane-cysteine belongs to the class of organic compounds known as l-cysteine-s-conjugates. L-cysteine-S-conjugates are compounds containing L-cysteine where the thio-group is conjugated. Based on a literature review a significant number of articles have been published on Sulforaphane-cysteine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0240558
     RDKit          3D
Sulforaphane-cysteine
 35 34  0  0  0  0  0  0  0  0999 V2000
    6.4764   -1.0688   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    0.4394   -0.9877 S   0  0  0  0  0  4  0  0  0  0  0  0
    5.3472    0.3215   -2.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1552    0.6682   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749   -0.5144   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -0.3754    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682    0.8492    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    0.9152    0.8786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    0.5855    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    0.0674   -1.4056 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    0.6309    1.1776 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033    0.1004    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152    0.1457    0.7964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0932   -0.7551    1.9181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2876   -0.2631   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9931   -1.2843    0.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5377    0.4964   -1.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253   -1.1973   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8383   -1.9572   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652   -0.9105    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514    1.5845   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268    0.7889    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -1.4808   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -0.5266   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -1.2915    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908   -0.3124    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    0.8335   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    1.7885    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    1.2011   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181    0.7778   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084   -0.9578   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489    1.1982    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6787   -0.4754    2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076   -0.8187    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2587    1.1982   -1.3176 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  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
 10 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  1
 14 33  1  0
 14 34  1  0
 17 35  1  0
M  END


  Mrv1652310111918462D          

 18 17  0  0  1  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  7 10  1  1  0  0  0
 11  4  1  4  0  0  0
 11  9  2  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 16  9  1  0  0  0  0
 17  1  1  0  0  0  0
 17  5  1  0  0  0  0
 17 14  2  0  0  0  0
  7 18  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240558

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](N)(CSC(S)=NCCCCS(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O3S3/c1-17(14)5-3-2-4-11-9(15)16-6-7(10)8(12)13/h7H,2-6,10H2,1H3,(H,11,15)(H,12,13)/t7-,17?/m0/s1

> <INCHI_KEY>
PUPMSTCTVNEOCX-ISJKBYAMSA-N

> <FORMULA>
C9H18N2O3S3

> <MOLECULAR_WEIGHT>
298.43

> <EXACT_MASS>
298.04795597

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
31.192415104413868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-2.725719839751346

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.3092401658998005

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.931155163317106

> <JCHEM_PKA_STRONGEST_BASIC>
9.087051839141703

> <JCHEM_POLAR_SURFACE_AREA>
92.75

> <JCHEM_REFRACTIVITY>
76.1521

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240558
     RDKit          3D
Sulforaphane-cysteine
 35 34  0  0  0  0  0  0  0  0999 V2000
    6.4764   -1.0688   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    0.4394   -0.9877 S   0  0  0  0  0  4  0  0  0  0  0  0
    5.3472    0.3215   -2.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1552    0.6682   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749   -0.5144   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -0.3754    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682    0.8492    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    0.9152    0.8786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    0.5855    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    0.0674   -1.4056 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    0.6309    1.1776 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033    0.1004    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152    0.1457    0.7964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0932   -0.7551    1.9181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2876   -0.2631   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9931   -1.2843    0.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5377    0.4964   -1.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253   -1.1973   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8383   -1.9572   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652   -0.9105    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514    1.5845   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268    0.7889    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -1.4808   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -0.5266   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -1.2915    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908   -0.3124    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    0.8335   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    1.7885    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    1.2011   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181    0.7778   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084   -0.9578   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489    1.1982    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6787   -0.4754    2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076   -0.8187    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2587    1.1982   -1.3176 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  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
 10 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  1
 14 33  1  0
 14 34  1  0
 17 35  1  0
M  END

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      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      12.003   2.310   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       6.668   0.770   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      14.670   0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      13.337  -1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0       8.002  -1.540   0.000  0.00  0.00           S+0
HETATM   16  S   UNK     0       9.336   0.770   0.000  0.00  0.00           S+0
HETATM   17  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   18  H   UNK     0      12.003  -0.770   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2   11                                                       
CONECT    5    3   17                                                       
CONECT    6    7   16                                                       
CONECT    7    6    8   10   18                                             
CONECT    8    7   12   13                                                  
CONECT    9   11   15   16                                                  
CONECT   10    7                                                            
CONECT   11    4    9                                                       
CONECT   12    8                                                            
CONECT   13    8                                                            
CONECT   14   17                                                            
CONECT   15    9                                                            
CONECT   16    6    9                                                       
CONECT   17    1    5   14                                                  
CONECT   18    7                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0240558
HETATM    1  C1  UNL     1       6.476  -1.069  -0.403  1.00  0.00           C  
HETATM    2  S1  UNL     1       5.672   0.439  -0.988  1.00  0.00           S  
HETATM    3  O1  UNL     1       5.347   0.321  -2.469  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.155   0.668  -0.038  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.275  -0.514  -0.257  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.003  -0.375   0.530  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.268   0.849   0.097  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.051   0.915   0.879  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.039   0.585   0.302  1.00  0.00           C  
HETATM   10  S2  UNL     1      -1.023   0.067  -1.406  1.00  0.00           S  
HETATM   11  S3  UNL     1      -2.604   0.631   1.178  1.00  0.00           S  
HETATM   12  C7  UNL     1      -3.903   0.100   0.039  1.00  0.00           C  
HETATM   13  C8  UNL     1      -5.215   0.146   0.796  1.00  0.00           C  
HETATM   14  N2  UNL     1      -5.093  -0.755   1.918  1.00  0.00           N  
HETATM   15  C9  UNL     1      -6.288  -0.263  -0.127  1.00  0.00           C  
HETATM   16  O2  UNL     1      -6.993  -1.284   0.073  1.00  0.00           O  
HETATM   17  O3  UNL     1      -6.538   0.496  -1.260  1.00  0.00           O  
HETATM   18  H1  UNL     1       7.425  -1.197  -0.955  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.838  -1.957  -0.535  1.00  0.00           H  
HETATM   20  H3  UNL     1       6.665  -0.911   0.699  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.651   1.585  -0.442  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.427   0.789   1.009  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.772  -1.481  -0.040  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.013  -0.527  -1.348  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.383  -1.291   0.329  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.191  -0.312   1.622  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.028   0.834  -0.984  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.830   1.788   0.329  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.756   1.201  -2.196  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.918   0.778  -0.858  1.00  0.00           H  
HETATM   31  H14 UNL     1      -3.708  -0.958  -0.305  1.00  0.00           H  
HETATM   32  H15 UNL     1      -5.349   1.198   1.149  1.00  0.00           H  
HETATM   33  H16 UNL     1      -5.679  -0.475   2.732  1.00  0.00           H  
HETATM   34  H17 UNL     1      -4.108  -0.819   2.249  1.00  0.00           H  
HETATM   35  H18 UNL     1      -7.259   1.198  -1.318  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3    4
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9    9
CONECT    9   10   11
CONECT   10   29
CONECT   11   12
CONECT   12   13   30   31
CONECT   13   14   15   32
CONECT   14   33   34
CONECT   15   16   16   17
CONECT   17   35
END

HMDB0240558
     RDKit          3D
Sulforaphane-cysteine
 35 34  0  0  0  0  0  0  0  0999 V2000
    6.4764   -1.0688   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    0.4394   -0.9877 S   0  0  0  0  0  4  0  0  0  0  0  0
    5.3472    0.3215   -2.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1552    0.6682   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749   -0.5144   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -0.3754    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682    0.8492    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    0.9152    0.8786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    0.5855    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    0.0674   -1.4056 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    0.6309    1.1776 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033    0.1004    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152    0.1457    0.7964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0932   -0.7551    1.9181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2876   -0.2631   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9931   -1.2843    0.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5377    0.4964   -1.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253   -1.1973   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8383   -1.9572   -0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652   -0.9105    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514    1.5845   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268    0.7889    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719   -1.4808   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -0.5266   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -1.2915    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908   -0.3124    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    0.8335   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    1.7885    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    1.2011   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181    0.7778   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084   -0.9578   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489    1.1982    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6787   -0.4754    2.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076   -0.8187    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2587    1.1982   -1.3176 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  2  3
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
 10 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  1
 14 33  1  0
 14 34  1  0
 17 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Sulphoraphane-cysteine	Generator
DL-Sulphoraphane L-cysteine	HMDB

Chemical Formula

C₉H₁₈N₂O₃S₃

Average Molecular Weight

298.43

Monoisotopic Molecular Weight

298.04795597

IUPAC Name

(2R)-2-amino-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propanoic acid

Traditional Name

(2R)-2-amino-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CSC(S)=NCCCCS(C)=O)C(O)=O

InChI Identifier

InChI=1S/C9H18N2O3S3/c1-17(14)5-3-2-4-11-9(15)16-6-7(10)8(12)13/h7H,2-6,10H2,1H3,(H,11,15)(H,12,13)/t7-,17?/m0/s1

InChI Key

PUPMSTCTVNEOCX-ISJKBYAMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as l-cysteine-s-conjugates. L-cysteine-S-conjugates are compounds containing L-cysteine where the thio-group is conjugated.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-cysteine-S-conjugates

Alternative Parents

Substituents

L-cysteine-s-conjugate
Alpha-amino acid
L-alpha-amino acid
Dithiocarbamic acid ester
Amino acid
Sulfoxide
Carboxylic acid
Monocarboxylic acid or derivatives
Sulfenyl compound
Sulfinyl compound
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Amine
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: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240558)

Food

Vegetable

Cruciferous (HMDB: HMDB0240558)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1	ALOGPS
logP	-2.7	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	1.93	ChemAxon
pKa (Strongest Basic)	9.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	76.15 m³·mol⁻¹	ChemAxon
Polarizability	31.19 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]+	163.144	30932474
DeepCCS	[M-H]-	160.786	30932474
DeepCCS	[M-2H]-	193.859	30932474
DeepCCS	[M+Na]+	169.238	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.	2.12 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0939 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.67 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	951.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	237.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	84.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	63.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	271.3 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	304.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	891.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	667.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	69.4 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	948.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	199.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	188.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	621.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	428.8 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	259.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulforaphane-cysteine	[H][C@](N)(CSC(S)=NCCCCS(C)=O)C(O)=O	3819.4	Standard polar	33892256
Sulforaphane-cysteine	[H][C@](N)(CSC(S)=NCCCCS(C)=O)C(O)=O	2530.5	Standard non polar	33892256
Sulforaphane-cysteine	[H][C@](N)(CSC(S)=NCCCCS(C)=O)C(O)=O	2758.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulforaphane-cysteine,1TMS,isomer #1	CS(=O)CCCCN=C(S)SC[C@H](N)C(=O)O[Si](C)(C)C	2488.7	Semi standard non polar	33892256
Sulforaphane-cysteine,1TMS,isomer #2	CS(=O)CCCCN=C(SC[C@H](N)C(=O)O)S[Si](C)(C)C	2611.5	Semi standard non polar	33892256
Sulforaphane-cysteine,1TMS,isomer #3	CS(=O)CCCCN=C(S)SC[C@H](N[Si](C)(C)C)C(=O)O	2524.4	Semi standard non polar	33892256
Sulforaphane-cysteine,2TMS,isomer #1	CS(=O)CCCCN=C(SC[C@H](N)C(=O)O[Si](C)(C)C)S[Si](C)(C)C	2590.2	Semi standard non polar	33892256
Sulforaphane-cysteine,2TMS,isomer #1	CS(=O)CCCCN=C(SC[C@H](N)C(=O)O[Si](C)(C)C)S[Si](C)(C)C	2983.5	Standard non polar	33892256
Sulforaphane-cysteine,2TMS,isomer #1	CS(=O)CCCCN=C(SC[C@H](N)C(=O)O[Si](C)(C)C)S[Si](C)(C)C	4096.9	Standard polar	33892256
Sulforaphane-cysteine,2TMS,isomer #2	CS(=O)CCCCN=C(S)SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2561.6	Semi standard non polar	33892256
Sulforaphane-cysteine,2TMS,isomer #2	CS(=O)CCCCN=C(S)SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2821.7	Standard non polar	33892256
Sulforaphane-cysteine,2TMS,isomer #2	CS(=O)CCCCN=C(S)SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3572.0	Standard polar	33892256
Sulforaphane-cysteine,2TMS,isomer #3	CS(=O)CCCCN=C(SC[C@H](N[Si](C)(C)C)C(=O)O)S[Si](C)(C)C	2628.0	Semi standard non polar	33892256
Sulforaphane-cysteine,2TMS,isomer #3	CS(=O)CCCCN=C(SC[C@H](N[Si](C)(C)C)C(=O)O)S[Si](C)(C)C	2984.3	Standard non polar	33892256
Sulforaphane-cysteine,2TMS,isomer #3	CS(=O)CCCCN=C(SC[C@H](N[Si](C)(C)C)C(=O)O)S[Si](C)(C)C	3874.3	Standard polar	33892256
Sulforaphane-cysteine,2TMS,isomer #4	CS(=O)CCCCN=C(S)SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2647.4	Semi standard non polar	33892256
Sulforaphane-cysteine,2TMS,isomer #4	CS(=O)CCCCN=C(S)SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2851.4	Standard non polar	33892256
Sulforaphane-cysteine,2TMS,isomer #4	CS(=O)CCCCN=C(S)SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3707.2	Standard polar	33892256
Sulforaphane-cysteine,3TMS,isomer #1	CS(=O)CCCCN=C(SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S[Si](C)(C)C	2636.8	Semi standard non polar	33892256
Sulforaphane-cysteine,3TMS,isomer #1	CS(=O)CCCCN=C(SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S[Si](C)(C)C	3142.1	Standard non polar	33892256
Sulforaphane-cysteine,3TMS,isomer #1	CS(=O)CCCCN=C(SC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S[Si](C)(C)C	3383.5	Standard polar	33892256
Sulforaphane-cysteine,3TMS,isomer #2	CS(=O)CCCCN=C(S)SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2647.8	Semi standard non polar	33892256
Sulforaphane-cysteine,3TMS,isomer #2	CS(=O)CCCCN=C(S)SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2974.5	Standard non polar	33892256
Sulforaphane-cysteine,3TMS,isomer #2	CS(=O)CCCCN=C(S)SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3476.3	Standard polar	33892256
Sulforaphane-cysteine,3TMS,isomer #3	CS(=O)CCCCN=C(SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	2733.6	Semi standard non polar	33892256
Sulforaphane-cysteine,3TMS,isomer #3	CS(=O)CCCCN=C(SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	3156.2	Standard non polar	33892256
Sulforaphane-cysteine,3TMS,isomer #3	CS(=O)CCCCN=C(SC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	3481.8	Standard polar	33892256
Sulforaphane-cysteine,4TMS,isomer #1	CS(=O)CCCCN=C(SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	2723.3	Semi standard non polar	33892256
Sulforaphane-cysteine,4TMS,isomer #1	CS(=O)CCCCN=C(SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	3272.4	Standard non polar	33892256
Sulforaphane-cysteine,4TMS,isomer #1	CS(=O)CCCCN=C(SC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	3092.2	Standard polar	33892256
Sulforaphane-cysteine,1TBDMS,isomer #1	CS(=O)CCCCN=C(S)SC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C	2708.5	Semi standard non polar	33892256
Sulforaphane-cysteine,1TBDMS,isomer #2	CS(=O)CCCCN=C(SC[C@H](N)C(=O)O)S[Si](C)(C)C(C)(C)C	2843.0	Semi standard non polar	33892256
Sulforaphane-cysteine,1TBDMS,isomer #3	CS(=O)CCCCN=C(S)SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O	2743.1	Semi standard non polar	33892256
Sulforaphane-cysteine,2TBDMS,isomer #1	CS(=O)CCCCN=C(SC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3040.0	Semi standard non polar	33892256
Sulforaphane-cysteine,2TBDMS,isomer #1	CS(=O)CCCCN=C(SC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3486.4	Standard non polar	33892256
Sulforaphane-cysteine,2TBDMS,isomer #1	CS(=O)CCCCN=C(SC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3969.8	Standard polar	33892256
Sulforaphane-cysteine,2TBDMS,isomer #2	CS(=O)CCCCN=C(S)SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2975.2	Semi standard non polar	33892256
Sulforaphane-cysteine,2TBDMS,isomer #2	CS(=O)CCCCN=C(S)SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3304.3	Standard non polar	33892256
Sulforaphane-cysteine,2TBDMS,isomer #2	CS(=O)CCCCN=C(S)SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3706.2	Standard polar	33892256
Sulforaphane-cysteine,2TBDMS,isomer #3	CS(=O)CCCCN=C(SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)S[Si](C)(C)C(C)(C)C	3090.5	Semi standard non polar	33892256
Sulforaphane-cysteine,2TBDMS,isomer #3	CS(=O)CCCCN=C(SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)S[Si](C)(C)C(C)(C)C	3492.4	Standard non polar	33892256
Sulforaphane-cysteine,2TBDMS,isomer #3	CS(=O)CCCCN=C(SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)S[Si](C)(C)C(C)(C)C	3742.8	Standard polar	33892256
Sulforaphane-cysteine,2TBDMS,isomer #4	CS(=O)CCCCN=C(S)SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3098.1	Semi standard non polar	33892256
Sulforaphane-cysteine,2TBDMS,isomer #4	CS(=O)CCCCN=C(S)SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3289.1	Standard non polar	33892256
Sulforaphane-cysteine,2TBDMS,isomer #4	CS(=O)CCCCN=C(S)SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3759.4	Standard polar	33892256
Sulforaphane-cysteine,3TBDMS,isomer #1	CS(=O)CCCCN=C(SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3286.3	Semi standard non polar	33892256
Sulforaphane-cysteine,3TBDMS,isomer #1	CS(=O)CCCCN=C(SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3832.5	Standard non polar	33892256
Sulforaphane-cysteine,3TBDMS,isomer #1	CS(=O)CCCCN=C(SC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3458.3	Standard polar	33892256
Sulforaphane-cysteine,3TBDMS,isomer #2	CS(=O)CCCCN=C(S)SC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3318.5	Semi standard non polar	33892256
Sulforaphane-cysteine,3TBDMS,isomer #2	CS(=O)CCCCN=C(S)SC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3592.9	Standard non polar	33892256
Sulforaphane-cysteine,3TBDMS,isomer #2	CS(=O)CCCCN=C(S)SC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3676.1	Standard polar	33892256
Sulforaphane-cysteine,3TBDMS,isomer #3	CS(=O)CCCCN=C(SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3430.3	Semi standard non polar	33892256
Sulforaphane-cysteine,3TBDMS,isomer #3	CS(=O)CCCCN=C(SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3794.6	Standard non polar	33892256
Sulforaphane-cysteine,3TBDMS,isomer #3	CS(=O)CCCCN=C(SC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3521.2	Standard polar	33892256
Sulforaphane-cysteine,4TBDMS,isomer #1	CS(=O)CCCCN=C(SC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3634.7	Semi standard non polar	33892256
Sulforaphane-cysteine,4TBDMS,isomer #1	CS(=O)CCCCN=C(SC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	4058.0	Standard non polar	33892256
Sulforaphane-cysteine,4TBDMS,isomer #1	CS(=O)CCCCN=C(SC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3335.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulforaphane-cysteine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Sulforaphane-cysteine 10V, Positive-QTOF	splash10-00di-2940000000-6a50ecc0a4431cf4e24e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-cysteine 20V, Positive-QTOF	splash10-0g4r-5950000000-d45d3bdf699e695bd3de	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-cysteine 40V, Positive-QTOF	splash10-05fu-9500000000-b336f009838143c36791	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-cysteine 10V, Negative-QTOF	splash10-03di-9450000000-1d6d2a2a4f7086fdd8f1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-cysteine 20V, Negative-QTOF	splash10-03di-9000000000-90e5f3312fbad28eefdf	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-cysteine 40V, Negative-QTOF	splash10-03di-9100000000-30df640b5726411938ce	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-cysteine 10V, Negative-QTOF	splash10-0002-2790000000-dc6417f35ae63dc46a9d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-cysteine 20V, Negative-QTOF	splash10-052f-9610000000-9c0c93a9d22986eebff3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-cysteine 40V, Negative-QTOF	splash10-0a5c-9600000000-3b1d7e6e0065014ef607	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-cysteine 10V, Positive-QTOF	splash10-0002-0590000000-c2db0bcdbc54bd48339c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-cysteine 20V, Positive-QTOF	splash10-0159-1910000000-7c08948fb16a0655f8f2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-cysteine 40V, Positive-QTOF	splash10-0100-5900000000-32e3d79f1f66a83192c9	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB093757

KNApSAcK ID

Not Available

Chemspider ID

8577881

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10402443

PDB ID

Not Available

ChEBI ID

189715

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

Not Available

Showing metabocard for Sulforaphane-cysteine (HMDB0240558)

MOL for HMDB0240558 (Sulforaphane-cysteine)

3D MOL for HMDB0240558 (Sulforaphane-cysteine)

3D SDF for HMDB0240558 (Sulforaphane-cysteine)

3D-SDF for HMDB0240558 (Sulforaphane-cysteine)

PDB for HMDB0240558 (Sulforaphane-cysteine)

3D PDB for HMDB0240558 (Sulforaphane-cysteine)

SMILES for HMDB0240558 (Sulforaphane-cysteine)

INCHI for HMDB0240558 (Sulforaphane-cysteine)

Structure for HMDB0240558 (Sulforaphane-cysteine)

3D Structure for HMDB0240558 (Sulforaphane-cysteine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra