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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-11 16:48:40 UTC

Update Date

2022-03-07 03:18:19 UTC

HMDB ID

HMDB0240559

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sulforaphane-cysteine-glycine

Description

Sulforaphane-cysteine-glycine belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on Sulforaphane-cysteine-glycine.

Structure

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

HMDB0240559
     RDKit          3D
Sulforaphane-cysteine-glycine
 42 41  0  0  0  0  0  0  0  0999 V2000
   -7.9550   -1.2803    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4932   -0.3467    1.4239 S   0  0  0  0  0  4  0  0  0  0  0  0
   -6.8492    0.9667    2.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5306   -0.0741   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3001    0.7211    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    0.9565   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575    1.7503   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    1.0642    0.4155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    0.5975    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202    0.8012   -1.6043 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -0.2500    1.2469 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -0.7599    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406    0.3735    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    1.2655   -0.4903 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -0.1298    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5485    0.8378   -0.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -1.3784   -0.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1376   -1.7783   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1691   -1.5679    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9110   -1.1028    1.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4737   -1.9218    0.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7359   -2.0344    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4357   -1.7569    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7036   -0.5905    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2088   -1.0346   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876    0.5516   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729    0.1901    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6373    1.7242    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946    1.6307   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    0.0413   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    2.6806   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091    1.9545   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290    2.1979   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442   -1.4391   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359   -1.4030    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    0.8761    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    1.3722   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    2.1872   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516    1.2129   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4818   -1.1489   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475   -2.8409   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0515   -1.3569   -0.4192 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  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
M  END


  Mrv1652310111918482D          

 21 20  0  0  0  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
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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
    6.4302    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    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
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  4  0  0  0
 13 11  2  0  0  0  0
 14  6  1  4  0  0  0
 14 10  2  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20  7  1  0  0  0  0
 20 11  1  0  0  0  0
 21  1  1  0  0  0  0
 21  5  1  0  0  0  0
 21 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240559

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)CCCCN=C(S)SCC(N)C(O)=NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N3O4S3/c1-21(18)5-3-2-4-13-11(19)20-7-8(12)10(17)14-6-9(15)16/h8H,2-7,12H2,1H3,(H,13,19)(H,14,17)(H,15,16)

> <INCHI_KEY>
XXNFGCPBPYXDGU-UHFFFAOYSA-N

> <FORMULA>
C11H21N3O4S3

> <MOLECULAR_WEIGHT>
355.49

> <EXACT_MASS>
355.06941969

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.786208043412756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-1-hydroxy-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propylidene)amino]acetic acid

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-3.846614748463866

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.694221954711935

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9359328355219034

> <JCHEM_PKA_STRONGEST_BASIC>
9.155325145819694

> <JCHEM_POLAR_SURFACE_AREA>
125.34

> <JCHEM_REFRACTIVITY>
89.4773

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2-amino-1-hydroxy-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propylidene)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240559
     RDKit          3D
Sulforaphane-cysteine-glycine
 42 41  0  0  0  0  0  0  0  0999 V2000
   -7.9550   -1.2803    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4932   -0.3467    1.4239 S   0  0  0  0  0  4  0  0  0  0  0  0
   -6.8492    0.9667    2.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5306   -0.0741   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3001    0.7211    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    0.9565   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575    1.7503   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    1.0642    0.4155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    0.5975    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202    0.8012   -1.6043 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -0.2500    1.2469 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -0.7599    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406    0.3735    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    1.2655   -0.4903 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -0.1298    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5485    0.8378   -0.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -1.3784   -0.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1376   -1.7783   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1691   -1.5679    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9110   -1.1028    1.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4737   -1.9218    0.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7359   -2.0344    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4357   -1.7569    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7036   -0.5905    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2088   -1.0346   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876    0.5516   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729    0.1901    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6373    1.7242    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946    1.6307   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    0.0413   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    2.6806   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091    1.9545   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290    2.1979   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442   -1.4391   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359   -1.4030    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    0.8761    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    1.3722   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    2.1872   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516    1.2129   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4818   -1.1489   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475   -2.8409   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0515   -1.3569   -0.4192 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  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  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      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      12.003   2.310   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       6.668   0.770   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      12.003   5.390   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      14.670   6.930   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.336   5.390   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0       8.002  -1.540   0.000  0.00  0.00           S+0
HETATM   20  S   UNK     0       9.336   0.770   0.000  0.00  0.00           S+0
HETATM   21  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1   21                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2   13                                                       
CONECT    5    3   21                                                       
CONECT    6    9   14                                                       
CONECT    7    8   20                                                       
CONECT    8    7   10   12                                                  
CONECT    9    6   15   16                                                  
CONECT   10    8   14   17                                                  
CONECT   11   13   19   20                                                  
CONECT   12    8                                                            
CONECT   13    4   11                                                       
CONECT   14    6   10                                                       
CONECT   15    9                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   21                                                            
CONECT   19   11                                                            
CONECT   20    7   11                                                       
CONECT   21    1    5   18                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0240559
HETATM    1  C1  UNL     1      -7.955  -1.280   1.011  1.00  0.00           C  
HETATM    2  S1  UNL     1      -6.493  -0.347   1.424  1.00  0.00           S  
HETATM    3  O1  UNL     1      -6.849   0.967   2.088  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.531  -0.074  -0.080  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.300   0.721   0.316  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.488   0.956  -0.927  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.257   1.750  -0.538  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.452   1.064   0.416  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.331   0.597   0.062  1.00  0.00           C  
HETATM   10  S2  UNL     1       0.220   0.801  -1.604  1.00  0.00           S  
HETATM   11  S3  UNL     1       0.660  -0.250   1.247  1.00  0.00           S  
HETATM   12  C7  UNL     1       2.275  -0.760   0.709  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.241   0.374   0.499  1.00  0.00           C  
HETATM   14  N2  UNL     1       2.749   1.266  -0.490  1.00  0.00           N  
HETATM   15  C9  UNL     1       4.579  -0.130   0.053  1.00  0.00           C  
HETATM   16  O2  UNL     1       5.548   0.838  -0.177  1.00  0.00           O  
HETATM   17  N3  UNL     1       4.833  -1.378  -0.112  1.00  0.00           N  
HETATM   18  C10 UNL     1       6.138  -1.778  -0.540  1.00  0.00           C  
HETATM   19  C11 UNL     1       7.169  -1.568   0.521  1.00  0.00           C  
HETATM   20  O3  UNL     1       6.911  -1.103   1.642  1.00  0.00           O  
HETATM   21  O4  UNL     1       8.474  -1.922   0.203  1.00  0.00           O  
HETATM   22  H1  UNL     1      -7.736  -2.034   0.211  1.00  0.00           H  
HETATM   23  H2  UNL     1      -8.436  -1.757   1.888  1.00  0.00           H  
HETATM   24  H3  UNL     1      -8.704  -0.590   0.565  1.00  0.00           H  
HETATM   25  H4  UNL     1      -5.209  -1.035  -0.485  1.00  0.00           H  
HETATM   26  H5  UNL     1      -6.088   0.552  -0.812  1.00  0.00           H  
HETATM   27  H6  UNL     1      -3.673   0.190   1.040  1.00  0.00           H  
HETATM   28  H7  UNL     1      -4.637   1.724   0.686  1.00  0.00           H  
HETATM   29  H8  UNL     1      -4.095   1.631  -1.583  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.251   0.041  -1.483  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.622   2.681  -0.056  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.709   1.955  -1.496  1.00  0.00           H  
HETATM   33  H12 UNL     1       0.429   2.198  -1.812  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.244  -1.439  -0.175  1.00  0.00           H  
HETATM   35  H14 UNL     1       2.736  -1.403   1.511  1.00  0.00           H  
HETATM   36  H15 UNL     1       3.410   0.876   1.477  1.00  0.00           H  
HETATM   37  H16 UNL     1       3.402   1.372  -1.271  1.00  0.00           H  
HETATM   38  H17 UNL     1       2.464   2.187  -0.102  1.00  0.00           H  
HETATM   39  H18 UNL     1       5.652   1.213  -1.114  1.00  0.00           H  
HETATM   40  H19 UNL     1       6.482  -1.149  -1.411  1.00  0.00           H  
HETATM   41  H20 UNL     1       6.147  -2.841  -0.879  1.00  0.00           H  
HETATM   42  H21 UNL     1       9.052  -1.357  -0.419  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3    4
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9    9
CONECT    9   10   11
CONECT   10   33
CONECT   11   12
CONECT   12   13   34   35
CONECT   13   14   15   36
CONECT   14   37   38
CONECT   15   16   17   17
CONECT   16   39
CONECT   17   18
CONECT   18   19   40   41
CONECT   19   20   20   21
CONECT   21   42
END

HMDB0240559
     RDKit          3D
Sulforaphane-cysteine-glycine
 42 41  0  0  0  0  0  0  0  0999 V2000
   -7.9550   -1.2803    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4932   -0.3467    1.4239 S   0  0  0  0  0  4  0  0  0  0  0  0
   -6.8492    0.9667    2.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5306   -0.0741   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3001    0.7211    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876    0.9565   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575    1.7503   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    1.0642    0.4155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    0.5975    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202    0.8012   -1.6043 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -0.2500    1.2469 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -0.7599    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406    0.3735    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    1.2655   -0.4903 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -0.1298    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5485    0.8378   -0.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -1.3784   -0.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1376   -1.7783   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1691   -1.5679    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9110   -1.1028    1.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4737   -1.9218    0.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7359   -2.0344    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4357   -1.7569    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7036   -0.5905    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2088   -1.0346   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876    0.5516   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729    0.1901    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6373    1.7242    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946    1.6307   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    0.0413   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    2.6806   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091    1.9545   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290    2.1979   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442   -1.4391   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359   -1.4030    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    0.8761    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    1.3722   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    2.1872   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516    1.2129   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4818   -1.1489   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475   -2.8409   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0515   -1.3569   -0.4192 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  1  0
 15 17  2  3
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 21 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Sulphoraphane-cysteine-glycine	Generator
2-[(2-Amino-1-hydroxy-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propylidene)amino]acetate	HMDB
2-[(2-Amino-1-hydroxy-3-{[(4-methanesulphinylbutyl)thio(carbonoimidyl)]sulphanyl}propylidene)amino]acetate	HMDB
2-[(2-Amino-1-hydroxy-3-{[(4-methanesulphinylbutyl)thio(carbonoimidyl)]sulphanyl}propylidene)amino]acetic acid	HMDB

Chemical Formula

C₁₁H₂₁N₃O₄S₃

Average Molecular Weight

355.49

Monoisotopic Molecular Weight

355.06941969

IUPAC Name

2-[(2-amino-1-hydroxy-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propylidene)amino]acetic acid

Traditional Name

[(2-amino-1-hydroxy-3-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}propylidene)amino]acetic acid

CAS Registry Number

Not Available

SMILES

CS(=O)CCCCN=C(S)SCC(N)C(O)=NCC(O)=O

InChI Identifier

InChI=1S/C11H21N3O4S3/c1-21(18)5-3-2-4-13-11(19)20-7-8(12)10(17)14-6-9(15)16/h8H,2-7,12H2,1H3,(H,13,19)(H,14,17)(H,15,16)

InChI Key

XXNFGCPBPYXDGU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid or derivatives
Dithiocarbamic acid ester
Amino acid or derivatives
Carboxamide group
Amino acid
Sulfoxide
Secondary carboxylic acid amide
Carboxylic acid
Sulfenyl compound
Sulfinyl compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
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: HMDB0240559)

Food

Vegetable

Cruciferous (HMDB: HMDB0240559)

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	-3.8	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.94	ChemAxon
pKa (Strongest Basic)	9.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.34 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	89.48 m³·mol⁻¹	ChemAxon
Polarizability	36.79 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]+	172.246	30932474
DeepCCS	[M-H]-	169.888	30932474
DeepCCS	[M-2H]-	202.773	30932474
DeepCCS	[M+Na]+	178.339	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.	1.43 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1553 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.24 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	878.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	220.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	87.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	66.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	272.6 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	307.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	891.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	653.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	87.5 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	925.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	207.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	190.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	606.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	477.8 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	236.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulforaphane-cysteine-glycine	CS(=O)CCCCN=C(S)SCC(N)C(O)=NCC(O)=O	4328.3	Standard polar	33892256
Sulforaphane-cysteine-glycine	CS(=O)CCCCN=C(S)SCC(N)C(O)=NCC(O)=O	2799.1	Standard non polar	33892256
Sulforaphane-cysteine-glycine	CS(=O)CCCCN=C(S)SCC(N)C(O)=NCC(O)=O	3202.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulforaphane-cysteine-glycine,1TMS,isomer #1	CS(=O)CCCCN=C(S)SCC(N)C(=NCC(=O)O)O[Si](C)(C)C	3001.4	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,1TMS,isomer #2	CS(=O)CCCCN=C(S)SCC(N)C(O)=NCC(=O)O[Si](C)(C)C	2959.1	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,1TMS,isomer #3	CS(=O)CCCCN=C(SCC(N)C(O)=NCC(=O)O)S[Si](C)(C)C	3047.3	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,1TMS,isomer #4	CS(=O)CCCCN=C(S)SCC(N[Si](C)(C)C)C(O)=NCC(=O)O	3011.3	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,2TMS,isomer #1	CS(=O)CCCCN=C(S)SCC(N)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3011.2	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,2TMS,isomer #2	CS(=O)CCCCN=C(SCC(N)C(=NCC(=O)O)O[Si](C)(C)C)S[Si](C)(C)C	3060.5	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,2TMS,isomer #3	CS(=O)CCCCN=C(S)SCC(N[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3013.1	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,2TMS,isomer #4	CS(=O)CCCCN=C(SCC(N)C(O)=NCC(=O)O[Si](C)(C)C)S[Si](C)(C)C	3020.1	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,2TMS,isomer #5	CS(=O)CCCCN=C(S)SCC(N[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	2992.1	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,2TMS,isomer #6	CS(=O)CCCCN=C(SCC(N[Si](C)(C)C)C(O)=NCC(=O)O)S[Si](C)(C)C	3066.6	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,2TMS,isomer #7	CS(=O)CCCCN=C(S)SCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3103.3	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,3TMS,isomer #1	CS(=O)CCCCN=C(SCC(N)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)S[Si](C)(C)C	3051.0	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,3TMS,isomer #1	CS(=O)CCCCN=C(SCC(N)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)S[Si](C)(C)C	3440.5	Standard non polar	33892256
Sulforaphane-cysteine-glycine,3TMS,isomer #1	CS(=O)CCCCN=C(SCC(N)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)S[Si](C)(C)C	5066.5	Standard polar	33892256
Sulforaphane-cysteine-glycine,3TMS,isomer #2	CS(=O)CCCCN=C(S)SCC(N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3004.0	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,3TMS,isomer #2	CS(=O)CCCCN=C(S)SCC(N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3294.3	Standard non polar	33892256
Sulforaphane-cysteine-glycine,3TMS,isomer #2	CS(=O)CCCCN=C(S)SCC(N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4187.6	Standard polar	33892256
Sulforaphane-cysteine-glycine,3TMS,isomer #3	CS(=O)CCCCN=C(SCC(N[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)S[Si](C)(C)C	3050.0	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,3TMS,isomer #3	CS(=O)CCCCN=C(SCC(N[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)S[Si](C)(C)C	3425.4	Standard non polar	33892256
Sulforaphane-cysteine-glycine,3TMS,isomer #3	CS(=O)CCCCN=C(SCC(N[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)S[Si](C)(C)C	4411.1	Standard polar	33892256
Sulforaphane-cysteine-glycine,3TMS,isomer #4	CS(=O)CCCCN=C(S)SCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3122.0	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,3TMS,isomer #4	CS(=O)CCCCN=C(S)SCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3289.5	Standard non polar	33892256
Sulforaphane-cysteine-glycine,3TMS,isomer #4	CS(=O)CCCCN=C(S)SCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4294.3	Standard polar	33892256
Sulforaphane-cysteine-glycine,3TMS,isomer #5	CS(=O)CCCCN=C(SCC(N[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)S[Si](C)(C)C	3055.5	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,3TMS,isomer #5	CS(=O)CCCCN=C(SCC(N[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)S[Si](C)(C)C	3477.1	Standard non polar	33892256
Sulforaphane-cysteine-glycine,3TMS,isomer #5	CS(=O)CCCCN=C(SCC(N[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)S[Si](C)(C)C	4488.4	Standard polar	33892256
Sulforaphane-cysteine-glycine,3TMS,isomer #6	CS(=O)CCCCN=C(S)SCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3093.5	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,3TMS,isomer #6	CS(=O)CCCCN=C(S)SCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3331.5	Standard non polar	33892256
Sulforaphane-cysteine-glycine,3TMS,isomer #6	CS(=O)CCCCN=C(S)SCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4298.0	Standard polar	33892256
Sulforaphane-cysteine-glycine,3TMS,isomer #7	CS(=O)CCCCN=C(SCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	3179.0	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,3TMS,isomer #7	CS(=O)CCCCN=C(SCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	3483.4	Standard non polar	33892256
Sulforaphane-cysteine-glycine,3TMS,isomer #7	CS(=O)CCCCN=C(SCC(C(O)=NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	4505.3	Standard polar	33892256
Sulforaphane-cysteine-glycine,4TMS,isomer #1	CS(=O)CCCCN=C(SCC(N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)S[Si](C)(C)C	3030.5	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,4TMS,isomer #1	CS(=O)CCCCN=C(SCC(N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)S[Si](C)(C)C	3564.2	Standard non polar	33892256
Sulforaphane-cysteine-glycine,4TMS,isomer #1	CS(=O)CCCCN=C(SCC(N[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)S[Si](C)(C)C	3960.0	Standard polar	33892256
Sulforaphane-cysteine-glycine,4TMS,isomer #2	CS(=O)CCCCN=C(S)SCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3095.1	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,4TMS,isomer #2	CS(=O)CCCCN=C(S)SCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3434.3	Standard non polar	33892256
Sulforaphane-cysteine-glycine,4TMS,isomer #2	CS(=O)CCCCN=C(S)SCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4079.3	Standard polar	33892256
Sulforaphane-cysteine-glycine,4TMS,isomer #3	CS(=O)CCCCN=C(SCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	3159.0	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,4TMS,isomer #3	CS(=O)CCCCN=C(SCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	3545.0	Standard non polar	33892256
Sulforaphane-cysteine-glycine,4TMS,isomer #3	CS(=O)CCCCN=C(SCC(C(=NCC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	4086.4	Standard polar	33892256
Sulforaphane-cysteine-glycine,4TMS,isomer #4	CS(=O)CCCCN=C(SCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	3147.8	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,4TMS,isomer #4	CS(=O)CCCCN=C(SCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	3617.7	Standard non polar	33892256
Sulforaphane-cysteine-glycine,4TMS,isomer #4	CS(=O)CCCCN=C(SCC(C(O)=NCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	4153.7	Standard polar	33892256
Sulforaphane-cysteine-glycine,5TMS,isomer #1	CS(=O)CCCCN=C(SCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	3130.5	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,5TMS,isomer #1	CS(=O)CCCCN=C(SCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	3674.7	Standard non polar	33892256
Sulforaphane-cysteine-glycine,5TMS,isomer #1	CS(=O)CCCCN=C(SCC(C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)S[Si](C)(C)C	3601.8	Standard polar	33892256
Sulforaphane-cysteine-glycine,1TBDMS,isomer #1	CS(=O)CCCCN=C(S)SCC(N)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3195.1	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,1TBDMS,isomer #2	CS(=O)CCCCN=C(S)SCC(N)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3199.9	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,1TBDMS,isomer #3	CS(=O)CCCCN=C(SCC(N)C(O)=NCC(=O)O)S[Si](C)(C)C(C)(C)C	3260.1	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,1TBDMS,isomer #4	CS(=O)CCCCN=C(S)SCC(N[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	3195.9	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,2TBDMS,isomer #1	CS(=O)CCCCN=C(S)SCC(N)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3415.6	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,2TBDMS,isomer #2	CS(=O)CCCCN=C(SCC(N)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3485.1	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,2TBDMS,isomer #3	CS(=O)CCCCN=C(S)SCC(N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	3399.9	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,2TBDMS,isomer #4	CS(=O)CCCCN=C(SCC(N)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3497.1	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,2TBDMS,isomer #5	CS(=O)CCCCN=C(S)SCC(N[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	3418.8	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,2TBDMS,isomer #6	CS(=O)CCCCN=C(SCC(N[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)S[Si](C)(C)C(C)(C)C	3495.4	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,2TBDMS,isomer #7	CS(=O)CCCCN=C(S)SCC(C(O)=NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3509.3	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,3TBDMS,isomer #1	CS(=O)CCCCN=C(SCC(N)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3642.8	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,3TBDMS,isomer #1	CS(=O)CCCCN=C(SCC(N)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	4033.8	Standard non polar	33892256
Sulforaphane-cysteine-glycine,3TBDMS,isomer #1	CS(=O)CCCCN=C(SCC(N)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	4867.4	Standard polar	33892256
Sulforaphane-cysteine-glycine,3TBDMS,isomer #2	CS(=O)CCCCN=C(S)SCC(N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3566.5	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,3TBDMS,isomer #2	CS(=O)CCCCN=C(S)SCC(N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3842.1	Standard non polar	33892256
Sulforaphane-cysteine-glycine,3TBDMS,isomer #2	CS(=O)CCCCN=C(S)SCC(N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4339.1	Standard polar	33892256
Sulforaphane-cysteine-glycine,3TBDMS,isomer #3	CS(=O)CCCCN=C(SCC(N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3666.8	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,3TBDMS,isomer #3	CS(=O)CCCCN=C(SCC(N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3997.5	Standard non polar	33892256
Sulforaphane-cysteine-glycine,3TBDMS,isomer #3	CS(=O)CCCCN=C(SCC(N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	4305.0	Standard polar	33892256
Sulforaphane-cysteine-glycine,3TBDMS,isomer #4	CS(=O)CCCCN=C(S)SCC(C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3735.0	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,3TBDMS,isomer #4	CS(=O)CCCCN=C(S)SCC(C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3796.3	Standard non polar	33892256
Sulforaphane-cysteine-glycine,3TBDMS,isomer #4	CS(=O)CCCCN=C(S)SCC(C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4413.8	Standard polar	33892256
Sulforaphane-cysteine-glycine,3TBDMS,isomer #5	CS(=O)CCCCN=C(SCC(N[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3706.6	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,3TBDMS,isomer #5	CS(=O)CCCCN=C(SCC(N[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	4111.4	Standard non polar	33892256
Sulforaphane-cysteine-glycine,3TBDMS,isomer #5	CS(=O)CCCCN=C(SCC(N[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	4406.3	Standard polar	33892256
Sulforaphane-cysteine-glycine,3TBDMS,isomer #6	CS(=O)CCCCN=C(S)SCC(C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3739.0	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,3TBDMS,isomer #6	CS(=O)CCCCN=C(S)SCC(C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3898.9	Standard non polar	33892256
Sulforaphane-cysteine-glycine,3TBDMS,isomer #6	CS(=O)CCCCN=C(S)SCC(C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4432.4	Standard polar	33892256
Sulforaphane-cysteine-glycine,3TBDMS,isomer #7	CS(=O)CCCCN=C(SCC(C(O)=NCC(=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	3816.8	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,3TBDMS,isomer #7	CS(=O)CCCCN=C(SCC(C(O)=NCC(=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	4077.7	Standard non polar	33892256
Sulforaphane-cysteine-glycine,3TBDMS,isomer #7	CS(=O)CCCCN=C(SCC(C(O)=NCC(=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	4422.3	Standard polar	33892256
Sulforaphane-cysteine-glycine,4TBDMS,isomer #1	CS(=O)CCCCN=C(SCC(N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3819.9	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,4TBDMS,isomer #1	CS(=O)CCCCN=C(SCC(N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	4264.3	Standard non polar	33892256
Sulforaphane-cysteine-glycine,4TBDMS,isomer #1	CS(=O)CCCCN=C(SCC(N[Si](C)(C)C(C)(C)C)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	3995.2	Standard polar	33892256
Sulforaphane-cysteine-glycine,4TBDMS,isomer #2	CS(=O)CCCCN=C(S)SCC(C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3903.4	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,4TBDMS,isomer #2	CS(=O)CCCCN=C(S)SCC(C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4100.7	Standard non polar	33892256
Sulforaphane-cysteine-glycine,4TBDMS,isomer #2	CS(=O)CCCCN=C(S)SCC(C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4266.7	Standard polar	33892256
Sulforaphane-cysteine-glycine,4TBDMS,isomer #3	CS(=O)CCCCN=C(SCC(C(=NCC(=O)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	4009.2	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,4TBDMS,isomer #3	CS(=O)CCCCN=C(SCC(C(=NCC(=O)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	4215.2	Standard non polar	33892256
Sulforaphane-cysteine-glycine,4TBDMS,isomer #3	CS(=O)CCCCN=C(SCC(C(=NCC(=O)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	4089.6	Standard polar	33892256
Sulforaphane-cysteine-glycine,4TBDMS,isomer #4	CS(=O)CCCCN=C(SCC(C(O)=NCC(=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	4023.4	Semi standard non polar	33892256
Sulforaphane-cysteine-glycine,4TBDMS,isomer #4	CS(=O)CCCCN=C(SCC(C(O)=NCC(=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	4338.0	Standard non polar	33892256
Sulforaphane-cysteine-glycine,4TBDMS,isomer #4	CS(=O)CCCCN=C(SCC(C(O)=NCC(=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	4177.1	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-glycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulforaphane-cysteine-glycine 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-glycine 10V, Negative-QTOF	splash10-0uk9-1009000000-57e265c790cb07744947	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-cysteine-glycine 20V, Negative-QTOF	splash10-004i-5930000000-ff5d3af8a75e1013c1de	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-cysteine-glycine 40V, Negative-QTOF	splash10-0759-9550000000-25f386e1a6162bca811c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-cysteine-glycine 10V, Positive-QTOF	splash10-0a4i-0019000000-8d9891d194ae18752f80	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-cysteine-glycine 20V, Positive-QTOF	splash10-00fr-1952000000-266bfe042b098f318d3a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-cysteine-glycine 40V, Positive-QTOF	splash10-00bj-5920000000-9e742264ff1bbd6fe078	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)	2021-09-25	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

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

FDB093758

KNApSAcK ID

Not Available

Chemspider ID

114810568

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66551435

PDB ID

Not Available

ChEBI ID

189716

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-glycine (HMDB0240559)

MOL for HMDB0240559 (Sulforaphane-cysteine-glycine)

3D MOL for HMDB0240559 (Sulforaphane-cysteine-glycine)

3D SDF for HMDB0240559 (Sulforaphane-cysteine-glycine)

3D-SDF for HMDB0240559 (Sulforaphane-cysteine-glycine)

PDB for HMDB0240559 (Sulforaphane-cysteine-glycine)

3D PDB for HMDB0240559 (Sulforaphane-cysteine-glycine)

SMILES for HMDB0240559 (Sulforaphane-cysteine-glycine)

INCHI for HMDB0240559 (Sulforaphane-cysteine-glycine)

Structure for HMDB0240559 (Sulforaphane-cysteine-glycine)

3D Structure for HMDB0240559 (Sulforaphane-cysteine-glycine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra