NP-MRD: Showing NP-Card for Sulforaphane-glutathione (NP0334541)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-10 00:06:33 UTC

Updated at

2024-09-10 00:06:34 UTC

NP-MRD ID

NP0334541

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sulforaphane-glutathione

Description

NULL

Structure

MOL SDF 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


  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>
NP0334541

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

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

View in JSmol

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	Generator
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4-methanesulphinylbutyl)thio(carbonoimidyl)]sulphanyl}ethyl]-C-hydroxycarbonimidoyl}butanoate	Generator
(2S)-2-Amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(4-methanesulphinylbutyl)thio(carbonoimidyl)]sulphanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid	Generator

Chemical Formula

C₁₆H₂₈N₄O₇S₃

Average Mass

484.6000 Da

Monoisotopic Mass

484.11201 Da

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

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

Physical Properties

State

Not Available

Experimental 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

Predicted 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

External Links

HMDB ID

HMDB0240560

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB093759

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45040448

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Sulforaphane-glutathione (NP0334541)

MOL for NP0334541 (Sulforaphane-glutathione)

3D MOL for NP0334541 (Sulforaphane-glutathione)

3D SDF for NP0334541 (Sulforaphane-glutathione)

3D-SDF for NP0334541 (Sulforaphane-glutathione)

PDB for NP0334541 (Sulforaphane-glutathione)

3D PDB for NP0334541 (Sulforaphane-glutathione)

SMILES for NP0334541 (Sulforaphane-glutathione)

INCHI for NP0334541 (Sulforaphane-glutathione)

Structure for NP0334541 (Sulforaphane-glutathione)

3D Structure for NP0334541 (Sulforaphane-glutathione)