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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-11 16:51:05 UTC

Update Date

2022-03-07 03:18:19 UTC

HMDB ID

HMDB0240560

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sulforaphane-glutathione

Description

Sulforaphane-glutathione belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a small amount of articles have been published on Sulforaphane-glutathione.

Structure

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

  Mrv1652310111918512D          

 32 31  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
    7.1447    4.1250    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
    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
    7.8592    1.2375    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
    7.1447    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    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    5.3625    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
    7.1447    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    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
    7.8592    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 10 17  1  1  0  0  0
 18  6  1  4  0  0  0
 18 16  2  0  0  0  0
 19  8  1  4  0  0  0
 19 14  2  0  0  0  0
 11 20  1  1  0  0  0
 20 12  2  0  0  0  0
 12 21  1  4  0  0  0
 22 13  2  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 26 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29  9  1  0  0  0  0
 29 16  1  0  0  0  0
 30  1  1  0  0  0  0
 30  7  1  0  0  0  0
 30 27  2  0  0  0  0
 10 31  1  1  0  0  0
 11 32  1  1  0  0  0
M  END

HMDB0240560
     RDKit          3D
Sulforaphane-glutathione
 58 57  0  0  0  0  0  0  0  0999 V2000
   -9.0806    0.8222    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9083    0.1864    1.8852 S   0  0  0  0  0  4  0  0  0  0  0  0
   -8.0651    0.9590    3.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2422    0.4166    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2666   -0.1141    2.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542    0.0516    1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977   -0.7127    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310   -0.5191   -0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331    0.4514   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818    1.6883   -1.2621 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221    0.5762   -1.1480 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -0.8206   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -0.6309   -0.8720 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5712    0.6174   -0.3330 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    0.8280    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    2.1308    0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234   -0.2224    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -0.9890    1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661   -0.1121    2.7162 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8948    0.9237    2.8716 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461    0.4741    2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3753    1.7092    2.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3478   -0.3355    2.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -0.5192   -2.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -0.3349   -2.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -0.5936   -3.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -0.4877   -4.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490   -1.7109   -5.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -1.8648   -6.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973   -2.7167   -4.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9357    1.3199    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6172    1.5757    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4380   -0.0147    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2079   -0.1759    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0514    1.4812    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3282    0.4614    3.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4792   -1.1849    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5952    1.1264    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -0.3010    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639   -1.7755    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098   -0.2402   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008    2.0438   -2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082   -1.7814   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -0.7666    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525   -1.4880   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138    2.8344   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516   -0.9545   -0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362    0.2716    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -1.5303    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014   -1.8340    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444   -0.7848    3.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279    1.7260    3.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    0.6172    3.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3622   -1.1713    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    0.5576   -3.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -0.3766   -4.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    0.3620   -4.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -3.6768   -4.5477 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
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  1
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  1
 20 52  1  0
 20 53  1  0
 23 54  1  0
 25 55  1  0
 27 56  1  0
 27 57  1  0
 30 58  1  0
M  END

  Mrv1652310111918512D          

 32 31  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
    7.1447    4.1250    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
    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
    7.8592    1.2375    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
    7.1447    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    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    5.3625    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
    7.1447    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    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
    7.8592    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 10 17  1  1  0  0  0
 18  6  1  4  0  0  0
 18 16  2  0  0  0  0
 19  8  1  4  0  0  0
 19 14  2  0  0  0  0
 11 20  1  1  0  0  0
 20 12  2  0  0  0  0
 12 21  1  4  0  0  0
 22 13  2  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 26 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29  9  1  0  0  0  0
 29 16  1  0  0  0  0
 30  1  1  0  0  0  0
 30  7  1  0  0  0  0
 30 27  2  0  0  0  0
 10 31  1  1  0  0  0
 11 32  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240560

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H28N4O7S3/c1-30(27)7-3-2-6-18-16(28)29-9-11(14(24)19-8-13(22)23)20-12(21)5-4-10(17)15(25)26/h10-11H,2-9,17H2,1H3,(H,18,28)(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t10-,11-,30?/m0/s1

> <INCHI_KEY>
ROARKYNVUQLTDP-QGQIPBJJSA-N

> <FORMULA>
C16H28N4O7S3

> <MOLECULAR_WEIGHT>
484.6

> <EXACT_MASS>
484.11201278

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
49.72893996394011

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-4.569590106074474

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1705716157272623

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.853387504587264

> <JCHEM_PKA_STRONGEST_BASIC>
9.536418297242868

> <JCHEM_POLAR_SURFACE_AREA>
195.23

> <JCHEM_REFRACTIVITY>
118.0868

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240560
     RDKit          3D
Sulforaphane-glutathione
 58 57  0  0  0  0  0  0  0  0999 V2000
   -9.0806    0.8222    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9083    0.1864    1.8852 S   0  0  0  0  0  4  0  0  0  0  0  0
   -8.0651    0.9590    3.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2422    0.4166    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2666   -0.1141    2.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542    0.0516    1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977   -0.7127    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310   -0.5191   -0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331    0.4514   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818    1.6883   -1.2621 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221    0.5762   -1.1480 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -0.8206   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -0.6309   -0.8720 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5712    0.6174   -0.3330 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    0.8280    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    2.1308    0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234   -0.2224    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -0.9890    1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661   -0.1121    2.7162 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8948    0.9237    2.8716 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461    0.4741    2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3753    1.7092    2.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3478   -0.3355    2.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -0.5192   -2.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -0.3349   -2.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -0.5936   -3.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -0.4877   -4.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490   -1.7109   -5.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -1.8648   -6.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973   -2.7167   -4.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9357    1.3199    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6172    1.5757    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4380   -0.0147    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2079   -0.1759    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0514    1.4812    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3282    0.4614    3.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4792   -1.1849    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5952    1.1264    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -0.3010    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639   -1.7755    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098   -0.2402   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008    2.0438   -2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082   -1.7814   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -0.7666    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525   -1.4880   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138    2.8344   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516   -0.9545   -0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362    0.2716    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -1.5303    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014   -1.8340    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444   -0.7848    3.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279    1.7260    3.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    0.6172    3.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3622   -1.1713    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    0.5576   -3.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -0.3766   -4.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    0.3620   -4.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -3.6768   -4.5477 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
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  1
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  1
 20 52  1  0
 20 53  1  0
 23 54  1  0
 25 55  1  0
 27 56  1  0
 27 57  1  0
 30 58  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      13.337   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670  10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      12.003  10.010   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       6.668   0.770   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      13.337   3.080   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      10.669   4.620   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.003   0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.670  11.550   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0       8.002  -1.540   0.000  0.00  0.00           S+0
HETATM   29  S   UNK     0       9.336   0.770   0.000  0.00  0.00           S+0
HETATM   30  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   31  H   UNK     0      14.670   8.470   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      10.669   1.540   0.000  0.00  0.00           H+0
CONECT    1   30                                                            
CONECT    2    3    6                                                       
CONECT    3    2    7                                                       
CONECT    4    5   10                                                       
CONECT    5    4   12                                                       
CONECT    6    2   18                                                       
CONECT    7    3   30                                                       
CONECT    8   13   19                                                       
CONECT    9   11   29                                                       
CONECT   10    4   15   17   31                                             
CONECT   11    9   14   20   32                                             
CONECT   12    5   20   21                                                  
CONECT   13    8   22   23                                                  
CONECT   14   11   19   24                                                  
CONECT   15   10   25   26                                                  
CONECT   16   18   28   29                                                  
CONECT   17   10                                                            
CONECT   18    6   16                                                       
CONECT   19    8   14                                                       
CONECT   20   11   12                                                       
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   15                                                            
CONECT   27   30                                                            
CONECT   28   16                                                            
CONECT   29    9   16                                                       
CONECT   30    1    7   27                                                  
CONECT   31   10                                                            
CONECT   32   11                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

COMPND    HMDB0240560
HETATM    1  C1  UNL     1      -9.081   0.822   0.682  1.00  0.00           C  
HETATM    2  S1  UNL     1      -7.908   0.186   1.885  1.00  0.00           S  
HETATM    3  O1  UNL     1      -8.065   0.959   3.188  1.00  0.00           O  
HETATM    4  C2  UNL     1      -6.242   0.417   1.195  1.00  0.00           C  
HETATM    5  C3  UNL     1      -5.267  -0.114   2.200  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.854   0.052   1.701  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.698  -0.713   0.408  1.00  0.00           C  
HETATM    8  N1  UNL     1      -2.331  -0.519  -0.003  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.933   0.451  -0.709  1.00  0.00           C  
HETATM   10  S2  UNL     1      -3.082   1.688  -1.262  1.00  0.00           S  
HETATM   11  S3  UNL     1      -0.222   0.576  -1.148  1.00  0.00           S  
HETATM   12  C7  UNL     1       0.692  -0.821  -0.444  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.159  -0.631  -0.872  1.00  0.00           C  
HETATM   14  N2  UNL     1       2.571   0.617  -0.333  1.00  0.00           N  
HETATM   15  C9  UNL     1       3.712   0.828   0.174  1.00  0.00           C  
HETATM   16  O2  UNL     1       3.970   2.131   0.669  1.00  0.00           O  
HETATM   17  C10 UNL     1       4.723  -0.222   0.248  1.00  0.00           C  
HETATM   18  C11 UNL     1       4.652  -0.989   1.527  1.00  0.00           C  
HETATM   19  C12 UNL     1       4.866  -0.112   2.716  1.00  0.00           C  
HETATM   20  N3  UNL     1       3.895   0.924   2.872  1.00  0.00           N  
HETATM   21  C13 UNL     1       6.246   0.474   2.602  1.00  0.00           C  
HETATM   22  O3  UNL     1       6.375   1.709   2.653  1.00  0.00           O  
HETATM   23  O4  UNL     1       7.348  -0.335   2.444  1.00  0.00           O  
HETATM   24  C14 UNL     1       2.221  -0.519  -2.362  1.00  0.00           C  
HETATM   25  O5  UNL     1       3.430  -0.335  -2.981  1.00  0.00           O  
HETATM   26  N4  UNL     1       1.150  -0.594  -3.081  1.00  0.00           N  
HETATM   27  C15 UNL     1       1.196  -0.488  -4.516  1.00  0.00           C  
HETATM   28  C16 UNL     1       1.849  -1.711  -5.059  1.00  0.00           C  
HETATM   29  O6  UNL     1       2.013  -1.865  -6.305  1.00  0.00           O  
HETATM   30  O7  UNL     1       2.297  -2.717  -4.223  1.00  0.00           O  
HETATM   31  H1  UNL     1      -9.936   1.320   1.197  1.00  0.00           H  
HETATM   32  H2  UNL     1      -8.617   1.576   0.011  1.00  0.00           H  
HETATM   33  H3  UNL     1      -9.438  -0.015   0.023  1.00  0.00           H  
HETATM   34  H4  UNL     1      -6.208  -0.176   0.265  1.00  0.00           H  
HETATM   35  H5  UNL     1      -6.051   1.481   0.951  1.00  0.00           H  
HETATM   36  H6  UNL     1      -5.328   0.461   3.157  1.00  0.00           H  
HETATM   37  H7  UNL     1      -5.479  -1.185   2.380  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.595   1.126   1.547  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.123  -0.301   2.471  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.964  -1.776   0.511  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.310  -0.240  -0.391  1.00  0.00           H  
HETATM   42  H12 UNL     1      -2.701   2.044  -2.587  1.00  0.00           H  
HETATM   43  H13 UNL     1       0.308  -1.781  -0.790  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.700  -0.767   0.654  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.753  -1.488  -0.565  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.114   2.834  -0.050  1.00  0.00           H  
HETATM   47  H17 UNL     1       4.652  -0.954  -0.612  1.00  0.00           H  
HETATM   48  H18 UNL     1       5.736   0.272   0.132  1.00  0.00           H  
HETATM   49  H19 UNL     1       3.658  -1.530   1.624  1.00  0.00           H  
HETATM   50  H20 UNL     1       5.401  -1.834   1.539  1.00  0.00           H  
HETATM   51  H21 UNL     1       4.844  -0.785   3.627  1.00  0.00           H  
HETATM   52  H22 UNL     1       4.328   1.726   3.384  1.00  0.00           H  
HETATM   53  H23 UNL     1       3.031   0.617   3.373  1.00  0.00           H  
HETATM   54  H24 UNL     1       7.362  -1.171   1.888  1.00  0.00           H  
HETATM   55  H25 UNL     1       3.724   0.558  -3.320  1.00  0.00           H  
HETATM   56  H26 UNL     1       0.192  -0.377  -4.947  1.00  0.00           H  
HETATM   57  H27 UNL     1       1.871   0.362  -4.789  1.00  0.00           H  
HETATM   58  H28 UNL     1       2.392  -3.677  -4.548  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3    4
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9    9
CONECT    9   10   11
CONECT   10   42
CONECT   11   12
CONECT   12   13   43   44
CONECT   13   14   24   45
CONECT   14   15   15
CONECT   15   16   17
CONECT   16   46
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   20   21   51
CONECT   20   52   53
CONECT   21   22   22   23
CONECT   23   54
CONECT   24   25   26   26
CONECT   25   55
CONECT   26   27
CONECT   27   28   56   57
CONECT   28   29   29   30
CONECT   30   58
END

HMDB0240560
     RDKit          3D
Sulforaphane-glutathione
 58 57  0  0  0  0  0  0  0  0999 V2000
   -9.0806    0.8222    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9083    0.1864    1.8852 S   0  0  0  0  0  4  0  0  0  0  0  0
   -8.0651    0.9590    3.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2422    0.4166    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2666   -0.1141    2.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542    0.0516    1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977   -0.7127    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310   -0.5191   -0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331    0.4514   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818    1.6883   -1.2621 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221    0.5762   -1.1480 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -0.8206   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -0.6309   -0.8720 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5712    0.6174   -0.3330 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    0.8280    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    2.1308    0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234   -0.2224    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -0.9890    1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661   -0.1121    2.7162 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8948    0.9237    2.8716 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461    0.4741    2.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3753    1.7092    2.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3478   -0.3355    2.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -0.5192   -2.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -0.3349   -2.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -0.5936   -3.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -0.4877   -4.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490   -1.7109   -5.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -1.8648   -6.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973   -2.7167   -4.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9357    1.3199    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6172    1.5757    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4380   -0.0147    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2079   -0.1759    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0514    1.4812    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3282    0.4614    3.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4792   -1.1849    2.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5952    1.1264    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -0.3010    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639   -1.7755    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098   -0.2402   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008    2.0438   -2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082   -1.7814   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -0.7666    0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525   -1.4880   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138    2.8344   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516   -0.9545   -0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362    0.2716    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -1.5303    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014   -1.8340    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444   -0.7848    3.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279    1.7260    3.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    0.6172    3.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3622   -1.1713    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    0.5576   -3.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -0.3766   -4.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    0.3620   -4.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -3.6768   -4.5477 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
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 13 24  1  0
 24 25  1  0
 24 26  2  3
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
 10 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  1
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  1
 20 52  1  0
 20 53  1  0
 23 54  1  0
 25 55  1  0
 27 56  1  0
 27 57  1  0
 30 58  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Sulphoraphane-glutathione	Generator
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoate	HMDB
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4-methanesulphinylbutyl)thio(carbonoimidyl)]sulphanyl}ethyl]-C-hydroxycarbonimidoyl}butanoate	HMDB
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4-methanesulphinylbutyl)thio(carbonoimidyl)]sulphanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid	HMDB

Chemical Formula

C₁₆H₂₈N₄O₇S₃

Average Molecular Weight

484.6

Monoisotopic Molecular Weight

484.11201278

IUPAC Name

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid

Traditional Name

(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-{[(4-methanesulfinylbutyl)thio(carbonoimidyl)]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H28N4O7S3/c1-30(27)7-3-2-6-18-16(28)29-9-11(14(24)19-8-13(22)23)20-12(21)5-4-10(17)15(25)26/h10-11H,2-9,17H2,1H3,(H,18,28)(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t10-,11-,30?/m0/s1

InChI Key

ROARKYNVUQLTDP-QGQIPBJJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
N-acyl-amine
Fatty acyl
Fatty acid
Dicarboxylic acid or derivatives
Fatty amide
Dithiocarbamic acid ester
Sulfoxide
Carboxamide group
Amino acid
Amino acid or derivatives
Secondary carboxylic acid amide
Sulfenyl compound
Carboxylic acid
Sulfinyl compound
Organosulfur compound
Primary amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Primary aliphatic amine
Organooxygen compound
Organonitrogen 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: HMDB0240560)

Food

Vegetable

Cruciferous (HMDB: HMDB0240560)

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	-0.93	ALOGPS
logP	-4.6	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	195.23 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	118.09 m³·mol⁻¹	ChemAxon
Polarizability	49.73 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	205.362	30932474
DeepCCS	[M-H]-	203.004	30932474
DeepCCS	[M-2H]-	236.184	30932474
DeepCCS	[M+Na]+	211.455	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulforaphane-glutathione	[H][C@](N)(CCC(O)=N[C@@]([H])(CSC(S)=NCCCCS(C)=O)C(O)=NCC(O)=O)C(O)=O	4813.1	Standard polar	33892256
Sulforaphane-glutathione	[H][C@](N)(CCC(O)=N[C@@]([H])(CSC(S)=NCCCCS(C)=O)C(O)=NCC(O)=O)C(O)=O	3606.9	Standard non polar	33892256
Sulforaphane-glutathione	[H][C@](N)(CCC(O)=N[C@@]([H])(CSC(S)=NCCCCS(C)=O)C(O)=NCC(O)=O)C(O)=O	4245.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulforaphane-glutathione,1TMS,isomer #1	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O	3912.7	Semi standard non polar	33892256
Sulforaphane-glutathione,1TMS,isomer #2	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C	3892.7	Semi standard non polar	33892256
Sulforaphane-glutathione,1TMS,isomer #3	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C	3890.2	Semi standard non polar	33892256
Sulforaphane-glutathione,1TMS,isomer #4	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O	3843.1	Semi standard non polar	33892256
Sulforaphane-glutathione,1TMS,isomer #5	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)S[Si](C)(C)C	3965.3	Semi standard non polar	33892256
Sulforaphane-glutathione,1TMS,isomer #6	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O	3985.9	Semi standard non polar	33892256
Sulforaphane-glutathione,2TMS,isomer #1	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O	3784.9	Semi standard non polar	33892256
Sulforaphane-glutathione,2TMS,isomer #10	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3779.7	Semi standard non polar	33892256
Sulforaphane-glutathione,2TMS,isomer #11	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)S[Si](C)(C)C	3889.5	Semi standard non polar	33892256
Sulforaphane-glutathione,2TMS,isomer #12	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C	3891.3	Semi standard non polar	33892256
Sulforaphane-glutathione,2TMS,isomer #13	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)S[Si](C)(C)C	3842.4	Semi standard non polar	33892256
Sulforaphane-glutathione,2TMS,isomer #14	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O	3848.6	Semi standard non polar	33892256
Sulforaphane-glutathione,2TMS,isomer #15	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O)S[Si](C)(C)C	3968.9	Semi standard non polar	33892256
Sulforaphane-glutathione,2TMS,isomer #16	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O	4034.5	Semi standard non polar	33892256
Sulforaphane-glutathione,2TMS,isomer #2	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3832.5	Semi standard non polar	33892256
Sulforaphane-glutathione,2TMS,isomer #3	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3828.8	Semi standard non polar	33892256
Sulforaphane-glutathione,2TMS,isomer #4	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)S[Si](C)(C)C	3900.1	Semi standard non polar	33892256
Sulforaphane-glutathione,2TMS,isomer #5	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O	3917.3	Semi standard non polar	33892256
Sulforaphane-glutathione,2TMS,isomer #6	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3771.9	Semi standard non polar	33892256
Sulforaphane-glutathione,2TMS,isomer #7	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3806.2	Semi standard non polar	33892256
Sulforaphane-glutathione,2TMS,isomer #8	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)S[Si](C)(C)C	3885.8	Semi standard non polar	33892256
Sulforaphane-glutathione,2TMS,isomer #9	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C	3905.8	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #1	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3733.9	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #10	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O)S[Si](C)(C)C	3928.7	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #11	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O	3971.2	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #12	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3714.8	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #13	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)S[Si](C)(C)C	3796.5	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #14	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3787.5	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #15	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)S[Si](C)(C)C	3813.5	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #16	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3836.8	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #17	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C)S[Si](C)(C)C	3914.4	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #18	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3949.3	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #19	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)S[Si](C)(C)C	3822.7	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #2	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3745.1	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #20	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3793.8	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #21	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C)S[Si](C)(C)C	3920.5	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #22	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3955.0	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #23	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O)S[Si](C)(C)C	3867.9	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #24	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O	3926.0	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #25	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O)S[Si](C)(C)C	4025.8	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #3	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)S[Si](C)(C)C	3811.4	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #4	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O	3816.6	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #5	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3771.4	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #6	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)S[Si](C)(C)C	3825.8	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #7	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3865.0	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #8	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)S[Si](C)(C)C	3846.3	Semi standard non polar	33892256
Sulforaphane-glutathione,3TMS,isomer #9	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3873.3	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #1	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3669.6	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #10	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)S[Si](C)(C)C	3856.4	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #11	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3919.8	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #12	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)S[Si](C)(C)C	3875.9	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #13	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3915.1	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #14	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)S[Si](C)(C)C	3980.2	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #15	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)S[Si](C)(C)C	3711.0	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #16	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3701.6	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #17	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)S[Si](C)(C)C	3809.3	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #18	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3862.0	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #19	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)S[Si](C)(C)C	3840.9	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #2	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)S[Si](C)(C)C	3725.9	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #20	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3880.4	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #21	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)S[Si](C)(C)C	3972.2	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #22	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)S[Si](C)(C)C	3820.4	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #23	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3871.1	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #24	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)S[Si](C)(C)C	3979.4	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #25	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O)S[Si](C)(C)C	3957.7	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #3	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3723.0	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #4	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)S[Si](C)(C)C	3741.1	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #5	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3749.7	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #6	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)S[Si](C)(C)C	3825.7	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #7	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O	3882.3	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #8	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)S[Si](C)(C)C	3732.3	Semi standard non polar	33892256
Sulforaphane-glutathione,4TMS,isomer #9	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3761.9	Semi standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #1	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)S[Si](C)(C)C	3681.1	Semi standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #1	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)S[Si](C)(C)C	4283.9	Standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #1	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)S[Si](C)(C)C	6160.0	Standard polar	33892256
Sulforaphane-glutathione,5TMS,isomer #10	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)S[Si](C)(C)C	3940.4	Semi standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #10	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)S[Si](C)(C)C	4310.0	Standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #10	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)S[Si](C)(C)C	5584.9	Standard polar	33892256
Sulforaphane-glutathione,5TMS,isomer #11	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)S[Si](C)(C)C	3926.7	Semi standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #11	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)S[Si](C)(C)C	4378.1	Standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #11	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)S[Si](C)(C)C	5707.1	Standard polar	33892256
Sulforaphane-glutathione,5TMS,isomer #12	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)S[Si](C)(C)C	3742.2	Semi standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #12	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)S[Si](C)(C)C	4340.2	Standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #12	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)S[Si](C)(C)C	5450.5	Standard polar	33892256
Sulforaphane-glutathione,5TMS,isomer #13	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3800.8	Semi standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #13	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4215.6	Standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #13	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5499.6	Standard polar	33892256
Sulforaphane-glutathione,5TMS,isomer #14	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)S[Si](C)(C)C	3901.7	Semi standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #14	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)S[Si](C)(C)C	4296.4	Standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #14	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)S[Si](C)(C)C	5606.1	Standard polar	33892256
Sulforaphane-glutathione,5TMS,isomer #15	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)S[Si](C)(C)C	3907.6	Semi standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #15	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)S[Si](C)(C)C	4355.7	Standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #15	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)S[Si](C)(C)C	5559.6	Standard polar	33892256
Sulforaphane-glutathione,5TMS,isomer #16	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)S[Si](C)(C)C	3914.1	Semi standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #16	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)S[Si](C)(C)C	4367.5	Standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #16	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)S[Si](C)(C)C	5683.1	Standard polar	33892256
Sulforaphane-glutathione,5TMS,isomer #2	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3655.0	Semi standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #2	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4197.7	Standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #2	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5412.8	Standard polar	33892256
Sulforaphane-glutathione,5TMS,isomer #3	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)S[Si](C)(C)C	3767.4	Semi standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #3	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)S[Si](C)(C)C	4291.1	Standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #3	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C)S[Si](C)(C)C	5461.8	Standard polar	33892256
Sulforaphane-glutathione,5TMS,isomer #4	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	3828.2	Semi standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #4	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	4168.0	Standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #4	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C	5516.2	Standard polar	33892256
Sulforaphane-glutathione,5TMS,isomer #5	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)S[Si](C)(C)C	3767.0	Semi standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #5	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)S[Si](C)(C)C	4358.4	Standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #5	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C)S[Si](C)(C)C	5595.2	Standard polar	33892256
Sulforaphane-glutathione,5TMS,isomer #6	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	3826.5	Semi standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #6	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	4208.1	Standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #6	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C	5560.0	Standard polar	33892256
Sulforaphane-glutathione,5TMS,isomer #7	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)S[Si](C)(C)C	3897.1	Semi standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #7	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)S[Si](C)(C)C	4315.1	Standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #7	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(O)=NCC(=O)O)S[Si](C)(C)C	5668.9	Standard polar	33892256
Sulforaphane-glutathione,5TMS,isomer #8	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)S[Si](C)(C)C	3771.6	Semi standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #8	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)S[Si](C)(C)C	4353.6	Standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #8	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)S[Si](C)(C)C	5462.6	Standard polar	33892256
Sulforaphane-glutathione,5TMS,isomer #9	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3837.1	Semi standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #9	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4229.7	Standard non polar	33892256
Sulforaphane-glutathione,5TMS,isomer #9	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)C(=NCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5507.3	Standard polar	33892256
Sulforaphane-glutathione,1TBDMS,isomer #1	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	4072.6	Semi standard non polar	33892256
Sulforaphane-glutathione,1TBDMS,isomer #2	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4037.2	Semi standard non polar	33892256
Sulforaphane-glutathione,1TBDMS,isomer #3	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	4108.1	Semi standard non polar	33892256
Sulforaphane-glutathione,1TBDMS,isomer #4	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	4053.7	Semi standard non polar	33892256
Sulforaphane-glutathione,1TBDMS,isomer #5	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)S[Si](C)(C)C(C)(C)C	4148.3	Semi standard non polar	33892256
Sulforaphane-glutathione,1TBDMS,isomer #6	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(O)=NCC(=O)O	4153.0	Semi standard non polar	33892256
Sulforaphane-glutathione,2TBDMS,isomer #1	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	4162.8	Semi standard non polar	33892256
Sulforaphane-glutathione,2TBDMS,isomer #10	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	4212.5	Semi standard non polar	33892256
Sulforaphane-glutathione,2TBDMS,isomer #11	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	4327.6	Semi standard non polar	33892256
Sulforaphane-glutathione,2TBDMS,isomer #12	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	4294.3	Semi standard non polar	33892256
Sulforaphane-glutathione,2TBDMS,isomer #13	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)S[Si](C)(C)C(C)(C)C	4251.2	Semi standard non polar	33892256
Sulforaphane-glutathione,2TBDMS,isomer #14	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	4237.2	Semi standard non polar	33892256
Sulforaphane-glutathione,2TBDMS,isomer #15	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(O)=NCC(=O)O)S[Si](C)(C)C(C)(C)C	4359.5	Semi standard non polar	33892256
Sulforaphane-glutathione,2TBDMS,isomer #16	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	4384.9	Semi standard non polar	33892256
Sulforaphane-glutathione,2TBDMS,isomer #2	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4171.5	Semi standard non polar	33892256
Sulforaphane-glutathione,2TBDMS,isomer #3	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	4206.5	Semi standard non polar	33892256
Sulforaphane-glutathione,2TBDMS,isomer #4	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)S[Si](C)(C)C(C)(C)C	4286.6	Semi standard non polar	33892256
Sulforaphane-glutathione,2TBDMS,isomer #5	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	4273.3	Semi standard non polar	33892256
Sulforaphane-glutathione,2TBDMS,isomer #6	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4142.7	Semi standard non polar	33892256
Sulforaphane-glutathione,2TBDMS,isomer #7	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4195.4	Semi standard non polar	33892256
Sulforaphane-glutathione,2TBDMS,isomer #8	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	4252.3	Semi standard non polar	33892256
Sulforaphane-glutathione,2TBDMS,isomer #9	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4237.5	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #1	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4279.4	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #10	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)S[Si](C)(C)C(C)(C)C	4527.5	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #11	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	4575.4	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #12	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N)C(=O)O[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	4307.1	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #13	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[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	4369.8	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #14	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4337.2	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #15	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)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	4413.8	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #16	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=NCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4402.6	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #17	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	4481.8	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #18	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4543.3	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #19	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N)C(=O)O[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	4454.6	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #2	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	4318.5	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #20	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	4413.8	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #21	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	4543.9	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #22	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	4586.7	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #23	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)S[Si](C)(C)C(C)(C)C	4473.4	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #24	CS(=O)CCCCN=C(S)SC[C@H](N=C(O)CC[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)C(O)=NCC(=O)O	4556.3	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #25	CS(=O)CCCCN=C(SC[C@H](N=C(O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)S[Si](C)(C)C(C)(C)C	4650.8	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #3	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O)S[Si](C)(C)C(C)(C)C	4400.8	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #4	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O	4375.4	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #5	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N)C(=O)O)O[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	4323.7	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #6	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[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	4402.8	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #7	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)C(=NCC(=O)O)O[Si](C)(C)C(C)(C)C	4401.8	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #8	CS(=O)CCCCN=C(SC[C@H](N=C(CC[C@H](N)C(=O)O)O[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	4448.1	Semi standard non polar	33892256
Sulforaphane-glutathione,3TBDMS,isomer #9	CS(=O)CCCCN=C(S)SC[C@H](N=C(CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=NCC(=O)O[Si](C)(C)C(C)(C)C	4441.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulforaphane-glutathione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulforaphane-glutathione 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-glutathione 10V, Negative-QTOF	splash10-00l2-1001900000-cd448c896ba995d5618f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-glutathione 20V, Negative-QTOF	splash10-08fr-7944400000-7ccb8e8cf30174613e06	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-glutathione 40V, Negative-QTOF	splash10-054p-9832000000-0eb1b501c72af00603d1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-glutathione 10V, Positive-QTOF	splash10-000i-0004900000-7e125b5196c1c12d0978	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-glutathione 20V, Positive-QTOF	splash10-000i-0239600000-edeeee81509e38cce2c4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulforaphane-glutathione 40V, Positive-QTOF	splash10-000i-9334000000-c026a6513b16aa1cfbb8	2021-09-25	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

FDB093759

KNApSAcK ID

Not Available

Chemspider ID

23937193

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45040448

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

Not Available

Showing metabocard for Sulforaphane-glutathione (HMDB0240560)

MOL for HMDB0240560 (Sulforaphane-glutathione)

3D MOL for HMDB0240560 (Sulforaphane-glutathione)

3D SDF for HMDB0240560 (Sulforaphane-glutathione)

3D-SDF for HMDB0240560 (Sulforaphane-glutathione)

PDB for HMDB0240560 (Sulforaphane-glutathione)

3D PDB for HMDB0240560 (Sulforaphane-glutathione)

SMILES for HMDB0240560 (Sulforaphane-glutathione)

INCHI for HMDB0240560 (Sulforaphane-glutathione)

Structure for HMDB0240560 (Sulforaphane-glutathione)

3D Structure for HMDB0240560 (Sulforaphane-glutathione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra