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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-07-22 15:28:56 UTC

Update Date

2021-09-14 15:45:49 UTC

HMDB ID

HMDB0061113

Secondary Accession Numbers

HMDB61113

Metabolite Identification

Common Name

Sulforaphane-N-acetylcysteine

Description

Sulforaphane-N-acetylcysteine (SFN-NAC) is a metabolite of sulforophane which is a metabolite of glucoraphanin which is found in cauliflower and broccoli sprouts (PMID: 16166336 ; PMID: 21372038 ). It is excreted in urine. Glucoraphanin is a glucosinolate compound that is converted in the gut to sulforaphane, an isothiocyanate, by the action of myrosinase enzymes from the plants (PMID: 21372038 ). Sulforaphane blocks the initiation stage in carcinogenesis by inhibiting enzymes that convert procarcinogens to carcinogens and by inducing phase 2 enzymes that detoxify carcinogens and facilitate their excretion from the body.

Structure

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

HMDB0061113
     RDKit          3D
Sulforaphane-N-acetylcysteine
 40 39  0  0  0  0  0  0  0  0999 V2000
    6.5255    0.5206   -1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.3481   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303    1.2374    0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966   -0.7739   -0.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476   -0.9144    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -0.9572    0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270    0.5296   -0.0149 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    0.3662   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -0.9768    0.2226 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509    1.4013   -0.8459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    1.3018   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    1.3197    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278    1.2187   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5252   -0.0291   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224    0.0487   -1.0224 S   0  0  0  0  0  4  0  0  0  0  0  0
   -7.1617    0.1393    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8304   -1.1421   -1.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056   -2.1864    1.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497   -2.9500    1.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -2.5386    2.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4471    1.0976   -1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8452   -0.5028   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8871    0.9028   -2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357   -1.4894   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -0.0445    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -0.9952    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -1.8663    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    2.2653   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    0.3540   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041    2.1512   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333    2.2924    0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780    0.5408    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6768    1.2239    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5088    2.0834   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713   -0.9437   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106   -0.1540   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2100    1.1676    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2019   -0.2093    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6532   -0.5453    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -3.2914    2.9859 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  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 20 40  1  0
M  END

  Mrv1652304022019532D          

 20 19  0  0  0  0            999 V2000
   -4.1962    1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    1.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673    1.8633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528    1.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383    1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238    1.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817    0.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383    2.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528    0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    0.2903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129   -0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592   -0.8657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -1.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -2.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -3.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -3.9982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8803   -1.0150    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -4.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604   -4.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
  2  7  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
  4  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061113

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC(CSC(=S)NCCCCS(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O4S3/c1-8(14)13-9(10(15)16)7-19-11(18)12-5-3-4-6-20(2)17/h9H,3-7H2,1-2H3,(H,12,18)(H,13,14)(H,15,16)

> <INCHI_KEY>
IIHBKTCHILXGOT-UHFFFAOYSA-N

> <FORMULA>
C11H20N2O4S3

> <MOLECULAR_WEIGHT>
340.482

> <EXACT_MASS>
340.058519208

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
35.442808260830525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-acetamido-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-0.940584032

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.4990527114702035

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.966462346475057

> <JCHEM_PKA_STRONGEST_BASIC>
-1.996746037279895

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
86.9381

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetamido-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061113
     RDKit          3D
Sulforaphane-N-acetylcysteine
 40 39  0  0  0  0  0  0  0  0999 V2000
    6.5255    0.5206   -1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.3481   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303    1.2374    0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966   -0.7739   -0.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476   -0.9144    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -0.9572    0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270    0.5296   -0.0149 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    0.3662   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -0.9768    0.2226 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509    1.4013   -0.8459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    1.3018   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    1.3197    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278    1.2187   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5252   -0.0291   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224    0.0487   -1.0224 S   0  0  0  0  0  4  0  0  0  0  0  0
   -7.1617    0.1393    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8304   -1.1421   -1.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056   -2.1864    1.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497   -2.9500    1.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -2.5386    2.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4471    1.0976   -1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8452   -0.5028   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8871    0.9028   -2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357   -1.4894   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -0.0445    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -0.9952    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -1.8663    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    2.2653   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    0.3540   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041    2.1512   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333    2.2924    0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780    0.5408    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6768    1.2239    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5088    2.0834   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713   -0.9437   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106   -0.1540   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2100    1.1676    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2019   -0.2093    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6532   -0.5453    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -3.2914    2.9859 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  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 20 40  1  0
M  END

HEADER    PROTEIN                                 02-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-20         0                                  
HETATM    1  C   UNK     0      -7.833   3.478   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.499   2.708   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.166   3.478   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.832   2.708   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.498   3.478   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.164   2.708   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -6.499   1.168   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.498   5.018   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.832   1.168   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      -2.425   0.542   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      -2.264  -0.990   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.857  -1.616   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.696  -3.147   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.710  -3.774   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.872  -5.305   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.278  -5.932   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0       2.439  -7.463   0.000  0.00  0.00           S+0
HETATM   18  S   UNK     0      -3.510  -1.895   0.000  0.00  0.00           S+0
HETATM   19  O   UNK     0       1.193  -8.368   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.846  -8.090   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    7    3                                                  
CONECT    3    2    4                                                       
CONECT    4    5    3    9                                                  
CONECT    5    4    8    6                                                  
CONECT    6    5                                                            
CONECT    7    2                                                            
CONECT    8    5                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   18   12                                                  
CONECT   12   11   13                                                       
CONECT   13   14   12                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   19   20                                                  
CONECT   18   11                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0061113
HETATM    1  C1  UNL     1       6.526   0.521  -1.629  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.732   0.348  -0.379  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.830   1.237   0.503  1.00  0.00           O  
HETATM    4  N1  UNL     1       4.897  -0.774  -0.187  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.148  -0.914   1.020  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.653  -0.957   0.780  1.00  0.00           C  
HETATM    7  S1  UNL     1       2.027   0.530  -0.015  1.00  0.00           S  
HETATM    8  C5  UNL     1       0.287   0.366  -0.248  1.00  0.00           C  
HETATM    9  S2  UNL     1      -0.475  -0.977   0.223  1.00  0.00           S  
HETATM   10  N2  UNL     1      -0.451   1.401  -0.846  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.900   1.302  -1.056  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.663   1.320   0.225  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.128   1.219  -0.059  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.525  -0.029  -0.786  1.00  0.00           C  
HETATM   15  S3  UNL     1      -6.322   0.049  -1.022  1.00  0.00           S  
HETATM   16  C10 UNL     1      -7.162   0.139   0.565  1.00  0.00           C  
HETATM   17  O2  UNL     1      -6.830  -1.142  -1.785  1.00  0.00           O  
HETATM   18  C11 UNL     1       4.506  -2.186   1.680  1.00  0.00           C  
HETATM   19  O3  UNL     1       5.350  -2.950   1.172  1.00  0.00           O  
HETATM   20  O4  UNL     1       3.904  -2.539   2.869  1.00  0.00           O  
HETATM   21  H1  UNL     1       7.447   1.098  -1.480  1.00  0.00           H  
HETATM   22  H2  UNL     1       6.845  -0.503  -1.946  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.887   0.903  -2.454  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.836  -1.489  -0.930  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.358  -0.045   1.679  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.189  -0.995   1.808  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.332  -1.866   0.261  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.052   2.265  -1.148  1.00  0.00           H  
HETATM   29  H9  UNL     1      -2.057   0.354  -1.608  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.204   2.151  -1.666  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.433   2.292   0.745  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.378   0.541   0.952  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.677   1.224   0.910  1.00  0.00           H  
HETATM   34  H14 UNL     1      -4.509   2.083  -0.650  1.00  0.00           H  
HETATM   35  H15 UNL     1      -4.271  -0.944  -0.184  1.00  0.00           H  
HETATM   36  H16 UNL     1      -4.011  -0.154  -1.751  1.00  0.00           H  
HETATM   37  H17 UNL     1      -7.210   1.168   0.957  1.00  0.00           H  
HETATM   38  H18 UNL     1      -8.202  -0.209   0.398  1.00  0.00           H  
HETATM   39  H19 UNL     1      -6.653  -0.545   1.302  1.00  0.00           H  
HETATM   40  H20 UNL     1       3.255  -3.291   2.986  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3    4
CONECT    4    5   24
CONECT    5    6   18   25
CONECT    6    7   26   27
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   28
CONECT   11   12   29   30
CONECT   12   13   31   32
CONECT   13   14   33   34
CONECT   14   15   35   36
CONECT   15   16   17   17
CONECT   16   37   38   39
CONECT   18   19   19   20
CONECT   20   40
END

HMDB0061113
     RDKit          3D
Sulforaphane-N-acetylcysteine
 40 39  0  0  0  0  0  0  0  0999 V2000
    6.5255    0.5206   -1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.3481   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303    1.2374    0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966   -0.7739   -0.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476   -0.9144    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534   -0.9572    0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270    0.5296   -0.0149 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    0.3662   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -0.9768    0.2226 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509    1.4013   -0.8459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    1.3018   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    1.3197    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278    1.2187   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5252   -0.0291   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224    0.0487   -1.0224 S   0  0  0  0  0  4  0  0  0  0  0  0
   -7.1617    0.1393    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8304   -1.1421   -1.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056   -2.1864    1.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497   -2.9500    1.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -2.5386    2.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4471    1.0976   -1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8452   -0.5028   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8871    0.9028   -2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357   -1.4894   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -0.0445    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -0.9952    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -1.8663    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    2.2653   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    0.3540   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041    2.1512   -1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333    2.2924    0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780    0.5408    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6768    1.2239    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5088    2.0834   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713   -0.9437   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106   -0.1540   -1.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2100    1.1676    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2019   -0.2093    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6532   -0.5453    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552   -3.2914    2.9859 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  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 20 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Sulphoraphane-N-acetylcysteine	Generator

Chemical Formula

C₁₁H₂₀N₂O₄S₃

Average Molecular Weight

340.482

Monoisotopic Molecular Weight

340.058519208

IUPAC Name

2-acetamido-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid

Traditional Name

2-acetamido-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC(CSC(=S)NCCCCS(C)=O)C(O)=O

InChI Identifier

InChI=1S/C11H20N2O4S3/c1-8(14)13-9(10(15)16)7-19-11(18)12-5-3-4-6-20(2)17/h9H,3-7H2,1-2H3,(H,12,18)(H,13,14)(H,15,16)

InChI Key

IIHBKTCHILXGOT-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Cysteine or derivatives
Fatty acid
Dithiocarbamic acid ester
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Sulfoxide
Carboxylic acid
Monocarboxylic acid or derivatives
Sulfinyl compound
Sulfenyl compound
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

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
Water Solubility	0.21 g/L	ALOGPS
logP	0.12	ALOGPS
logP	-0.94	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.97	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.5 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	86.94 m³·mol⁻¹	ChemAxon
Polarizability	35.44 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
DarkChem	[M+H]+	177.295	31661259
DarkChem	[M-H]-	173.059	31661259
DeepCCS	[M+H]+	171.003	30932474
DeepCCS	[M-H]-	168.645	30932474
DeepCCS	[M-2H]-	201.96	30932474
DeepCCS	[M+Na]+	177.299	30932474
AllCCS	[M+H]+	173.2	32859911
AllCCS	[M+H-H2O]+	170.8	32859911
AllCCS	[M+NH4]+	175.4	32859911
AllCCS	[M+Na]+	176.0	32859911
AllCCS	[M-H]-	170.9	32859911
AllCCS	[M+Na-2H]-	171.9	32859911
AllCCS	[M+HCOO]-	173.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulforaphane-N-acetylcysteine	CC(=O)NC(CSC(=S)NCCCCS(C)=O)C(O)=O	4828.0	Standard polar	33892256
Sulforaphane-N-acetylcysteine	CC(=O)NC(CSC(=S)NCCCCS(C)=O)C(O)=O	2754.2	Standard non polar	33892256
Sulforaphane-N-acetylcysteine	CC(=O)NC(CSC(=S)NCCCCS(C)=O)C(O)=O	3151.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulforaphane-N-acetylcysteine,1TMS,isomer #1	CC(=O)NC(CSC(=S)NCCCCS(C)=O)C(=O)O[Si](C)(C)C	2869.1	Semi standard non polar	33892256
Sulforaphane-N-acetylcysteine,1TMS,isomer #2	CC(=O)N(C(CSC(=S)NCCCCS(C)=O)C(=O)O)[Si](C)(C)C	2836.8	Semi standard non polar	33892256
Sulforaphane-N-acetylcysteine,1TMS,isomer #3	CC(=O)NC(CSC(=S)N(CCCCS(C)=O)[Si](C)(C)C)C(=O)O	2888.5	Semi standard non polar	33892256
Sulforaphane-N-acetylcysteine,2TMS,isomer #1	CC(=O)N(C(CSC(=S)NCCCCS(C)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2835.7	Semi standard non polar	33892256
Sulforaphane-N-acetylcysteine,2TMS,isomer #1	CC(=O)N(C(CSC(=S)NCCCCS(C)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3054.7	Standard non polar	33892256
Sulforaphane-N-acetylcysteine,2TMS,isomer #1	CC(=O)N(C(CSC(=S)NCCCCS(C)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4187.3	Standard polar	33892256
Sulforaphane-N-acetylcysteine,2TMS,isomer #2	CC(=O)NC(CSC(=S)N(CCCCS(C)=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2894.0	Semi standard non polar	33892256
Sulforaphane-N-acetylcysteine,2TMS,isomer #2	CC(=O)NC(CSC(=S)N(CCCCS(C)=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3109.6	Standard non polar	33892256
Sulforaphane-N-acetylcysteine,2TMS,isomer #2	CC(=O)NC(CSC(=S)N(CCCCS(C)=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3913.0	Standard polar	33892256
Sulforaphane-N-acetylcysteine,2TMS,isomer #3	CC(=O)N(C(CSC(=S)N(CCCCS(C)=O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2845.4	Semi standard non polar	33892256
Sulforaphane-N-acetylcysteine,2TMS,isomer #3	CC(=O)N(C(CSC(=S)N(CCCCS(C)=O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3093.0	Standard non polar	33892256
Sulforaphane-N-acetylcysteine,2TMS,isomer #3	CC(=O)N(C(CSC(=S)N(CCCCS(C)=O)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3940.6	Standard polar	33892256
Sulforaphane-N-acetylcysteine,3TMS,isomer #1	CC(=O)N(C(CSC(=S)N(CCCCS(C)=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2825.1	Semi standard non polar	33892256
Sulforaphane-N-acetylcysteine,3TMS,isomer #1	CC(=O)N(C(CSC(=S)N(CCCCS(C)=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3205.7	Standard non polar	33892256
Sulforaphane-N-acetylcysteine,3TMS,isomer #1	CC(=O)N(C(CSC(=S)N(CCCCS(C)=O)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3473.5	Standard polar	33892256
Sulforaphane-N-acetylcysteine,1TBDMS,isomer #1	CC(=O)NC(CSC(=S)NCCCCS(C)=O)C(=O)O[Si](C)(C)C(C)(C)C	3125.2	Semi standard non polar	33892256
Sulforaphane-N-acetylcysteine,1TBDMS,isomer #2	CC(=O)N(C(CSC(=S)NCCCCS(C)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3073.2	Semi standard non polar	33892256
Sulforaphane-N-acetylcysteine,1TBDMS,isomer #3	CC(=O)NC(CSC(=S)N(CCCCS(C)=O)[Si](C)(C)C(C)(C)C)C(=O)O	3133.5	Semi standard non polar	33892256
Sulforaphane-N-acetylcysteine,2TBDMS,isomer #1	CC(=O)N(C(CSC(=S)NCCCCS(C)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3273.2	Semi standard non polar	33892256
Sulforaphane-N-acetylcysteine,2TBDMS,isomer #1	CC(=O)N(C(CSC(=S)NCCCCS(C)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3508.8	Standard non polar	33892256
Sulforaphane-N-acetylcysteine,2TBDMS,isomer #1	CC(=O)N(C(CSC(=S)NCCCCS(C)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4091.1	Standard polar	33892256
Sulforaphane-N-acetylcysteine,2TBDMS,isomer #2	CC(=O)NC(CSC(=S)N(CCCCS(C)=O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3335.0	Semi standard non polar	33892256
Sulforaphane-N-acetylcysteine,2TBDMS,isomer #2	CC(=O)NC(CSC(=S)N(CCCCS(C)=O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3543.4	Standard non polar	33892256
Sulforaphane-N-acetylcysteine,2TBDMS,isomer #2	CC(=O)NC(CSC(=S)N(CCCCS(C)=O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3876.3	Standard polar	33892256
Sulforaphane-N-acetylcysteine,2TBDMS,isomer #3	CC(=O)N(C(CSC(=S)N(CCCCS(C)=O)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3336.0	Semi standard non polar	33892256
Sulforaphane-N-acetylcysteine,2TBDMS,isomer #3	CC(=O)N(C(CSC(=S)N(CCCCS(C)=O)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3510.7	Standard non polar	33892256
Sulforaphane-N-acetylcysteine,2TBDMS,isomer #3	CC(=O)N(C(CSC(=S)N(CCCCS(C)=O)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3896.5	Standard polar	33892256
Sulforaphane-N-acetylcysteine,3TBDMS,isomer #1	CC(=O)N(C(CSC(=S)N(CCCCS(C)=O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3535.9	Semi standard non polar	33892256
Sulforaphane-N-acetylcysteine,3TBDMS,isomer #1	CC(=O)N(C(CSC(=S)N(CCCCS(C)=O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3821.3	Standard non polar	33892256
Sulforaphane-N-acetylcysteine,3TBDMS,isomer #1	CC(=O)N(C(CSC(=S)N(CCCCS(C)=O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3640.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulforaphane-N-acetylcysteine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-8291000000-e81490bff2198a3458d1	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulforaphane-N-acetylcysteine GC-MS (1 TMS) - 70eV, Positive	splash10-0304-9315000000-a2b75d67573b4313927f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulforaphane-N-acetylcysteine 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-N-acetylcysteine 10V, Positive-QTOF	splash10-03di-0911000000-87511a4d8e77d795d6ad	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-N-acetylcysteine 20V, Positive-QTOF	splash10-046s-3942000000-27777b70fe40a8242de0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-N-acetylcysteine 40V, Positive-QTOF	splash10-05ur-9800000000-266ac3cc0b847069cc07	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-N-acetylcysteine 10V, Negative-QTOF	splash10-03di-9333000000-99ab70797f5c4536214b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-N-acetylcysteine 20V, Negative-QTOF	splash10-03di-9000000000-bf15cd425f563ac53884	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-N-acetylcysteine 40V, Negative-QTOF	splash10-03di-9100000000-cc8a4cfc228bfad3c5f4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-N-acetylcysteine 10V, Positive-QTOF	splash10-0006-0539000000-8fb11aceabf821f2bb81	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-N-acetylcysteine 20V, Positive-QTOF	splash10-00lr-0960000000-f6314fcd72a3918a3467	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-N-acetylcysteine 40V, Positive-QTOF	splash10-0gi9-4940000000-e7d5730811d4649f0c59	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-N-acetylcysteine 10V, Negative-QTOF	splash10-000i-1119000000-5553ed0797b2702924da	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-N-acetylcysteine 20V, Negative-QTOF	splash10-0006-8930000000-02b67856d9452ba54d76	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-N-acetylcysteine 40V, Negative-QTOF	splash10-0a5c-9200000000-b1a3be57269d928ffc11	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24390407	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	Maj-Britt Sc...	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

45040443

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

Conaway CC, Wang CX, Pittman B, Yang YM, Schwartz JE, Tian D, McIntee EJ, Hecht SS, Chung FL: Phenethyl isothiocyanate and sulforaphane and their N-acetylcysteine conjugates inhibit malignant progression of lung adenomas induced by tobacco carcinogens in A/J mice. Cancer Res. 2005 Sep 15;65(18):8548-57. [PubMed:16166336 ]
Egner PA, Chen JG, Wang JB, Wu Y, Sun Y, Lu JH, Zhu J, Zhang YH, Chen YS, Friesen MD, Jacobson LP, Munoz A, Ng D, Qian GS, Zhu YR, Chen TY, Botting NP, Zhang Q, Fahey JW, Talalay P, Groopman JD, Kensler TW: Bioavailability of Sulforaphane from two broccoli sprout beverages: results of a short-term, cross-over clinical trial in Qidong, China. Cancer Prev Res (Phila). 2011 Mar;4(3):384-95. doi: 10.1158/1940-6207.CAPR-10-0296. [PubMed:21372038 ]

Showing metabocard for Sulforaphane-N-acetylcysteine (HMDB0061113)

MOL for HMDB0061113 (Sulforaphane-N-acetylcysteine)

3D MOL for HMDB0061113 (Sulforaphane-N-acetylcysteine)

3D SDF for HMDB0061113 (Sulforaphane-N-acetylcysteine)

3D-SDF for HMDB0061113 (Sulforaphane-N-acetylcysteine)

PDB for HMDB0061113 (Sulforaphane-N-acetylcysteine)

3D PDB for HMDB0061113 (Sulforaphane-N-acetylcysteine)

SMILES for HMDB0061113 (Sulforaphane-N-acetylcysteine)

INCHI for HMDB0061113 (Sulforaphane-N-acetylcysteine)

Structure for HMDB0061113 (Sulforaphane-N-acetylcysteine)

3D Structure for HMDB0061113 (Sulforaphane-N-acetylcysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra