NP-MRD: Showing NP-Card for [(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxysulfonic acid (NP0260028)

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Record Information

Version

2.0

Created at

2022-09-08 02:04:29 UTC

Updated at

2022-09-08 02:04:29 UTC

NP-MRD ID

NP0260028

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxysulfonic acid

Description

Sinigrin, also known as myronate, belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Sinigrin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. [(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxysulfonic acid is found in Arabidopsis thaliana. [(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxysulfonic acid was first documented in 2022 (PMID: 36056962). Based on a literature review a small amount of articles have been published on sinigrin (PMID: 36000500) (PMID: 35993954) (PMID: 35961082) (PMID: 35938125).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -1.2410   -2.5367    2.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -1.3484    2.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -0.6156    1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911    0.7285    1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    1.7333    1.6780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045    3.0371    1.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622    3.8668    0.0725 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.9475    4.0353    0.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    3.1869   -1.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076    5.3981   -0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9926    1.1094    0.1246 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -0.2185   -0.5030 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8003   -0.8708    0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258   -1.2893    0.0295 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0487   -0.4086    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -0.4772    2.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -1.3803   -1.3958 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7101   -2.6975   -1.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -0.8677   -2.3662 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0063   -0.5356   -3.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    0.3363   -1.7275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1682    0.9714   -2.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505   -3.0481    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332   -3.0444    2.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -0.9002    3.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805   -0.6134    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074   -1.1955    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701    5.5431    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -0.9757   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -2.3165    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940   -0.7524    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    0.6403    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753   -0.5778    2.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3436   -0.7960   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127   -3.1026   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271   -1.6484   -2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696   -1.3405   -3.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014    1.0579   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    1.9132   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7 10  1  0
  7  8  2  0
  7  9  2  0
 12 21  1  0
 21 22  1  0
 21 19  1  0
 19 20  1  0
 19 17  1  0
 17 18  1  0
 17 14  1  0
 16 33  1  0
 15 31  1  0
 15 32  1  0
 14 30  1  1
 12 29  1  6
  3 26  1  0
  3 27  1  0
  2 25  1  0
  1 23  1  0
  1 24  1  0
 10 28  1  0
 21 38  1  1
 22 39  1  0
 19 36  1  6
 20 37  1  0
 17 34  1  1
 18 35  1  0
M  END


  Mrv1652309082204042D          

 22 22  0  0  1  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  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
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0260028

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](S\C(CC=C)=N/OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6-/t5-,7-,8+,9-,10+/m1/s1

> <INCHI_KEY>
PHZOWSSBXJXFOR-GLVDENFASA-N

> <FORMULA>
C10H17NO9S2

> <MOLECULAR_WEIGHT>
359.36

> <EXACT_MASS>
359.034473479

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
32.71357328710191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(Z)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxy}sulfonic acid

> <JCHEM_LOGP>
-3.2342296417139957

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447214114870153

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.6183476179623524

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4916051886020759

> <JCHEM_POLAR_SURFACE_AREA>
166.10999999999999

> <JCHEM_REFRACTIVITY>
74.69710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(Z)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       1.334   8.470   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0       1.334  10.010   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.206   8.470   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.874   8.470   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   12   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

View in JSmol

Synonyms

Value	Source
2-Propenyl glucosinolate	ChEBI
2-Propenyl glucosinolic acid	Generator
Myronate	MeSH
Sinigrin, monopotassium salt	MeSH

Chemical Formula

C₁₀H₁₇NO₉S₂

Average Mass

359.3600 Da

Monoisotopic Mass

359.03447 Da

IUPAC Name

{[(Z)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxy}sulfonic acid

Traditional Name

[(Z)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](S\C(CC=C)=N/OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6-/t5-,7-,8+,9-,10+/m1/s1

InChI Key

PHZOWSSBXJXFOR-GLVDENFASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arabidopsis thaliana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Alkylglucosinolates

Alternative Parents

Substituents

Alkylglucosinolate
Glycosyl compound
S-glycosyl compound
Oxane
Monothioacetal
Organic sulfuric acid or derivatives
Secondary alcohol
Polyol
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Alcohol
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Primary alcohol
Organic nitrogen compound
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-3.2	ChemAxon
pKa (Strongest Acidic)	-3.6	ChemAxon
pKa (Strongest Basic)	-0.49	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.11 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	74.7 m³·mol⁻¹	ChemAxon
Polarizability	32.71 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00057426

Chemspider ID

4588961

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sinigrin

METLIN ID

Not Available

PubChem Compound

5486549

PDB ID

Not Available

ChEBI ID

79317

Good Scents ID

rw1694181

References

General References

Youseif SH, Abdel-Fatah HMK, Khalil MS: A new source of bacterial myrosinase isolated from endophytic Bacillus sp. NGB-B10, and its relevance in biological control activity. World J Microbiol Biotechnol. 2022 Sep 3;38(11):215. doi: 10.1007/s11274-022-03385-3. [PubMed:36056962 ]
Oduor AMO: Invasive plant species that experience lower herbivory pressure may evolve lower diversities of chemical defense compounds in the exotic range. Am J Bot. 2022 Sep;109(9):1382-1393. doi: 10.1002/ajb2.16053. Epub 2022 Sep 11. [PubMed:36000500 ]
Li S, Lin J, Wei J, Zhou L, Wang P: Sinigrin Impedes the Breast Cancer Cell Growth through the Inhibition of PI3K/AKT/mTOR Phosphorylation-Mediated Cell Cycle Arrest. J Environ Pathol Toxicol Oncol. 2022;41(3):33-43. doi: 10.1615/JEnvironPatholToxicolOncol.2022041136. [PubMed:35993954 ]
Mocniak LE, Elkin KR, Dillard SL, Bryant RB, Soder KJ: Building comprehensive glucosinolate profiles for brassica varieties. Talanta. 2023 Jan 1;251:123814. doi: 10.1016/j.talanta.2022.123814. Epub 2022 Aug 6. [PubMed:35961082 ]
Hoffmann H, Ott C, Raupbach J, Andernach L, Renz M, Grune T, Hanschen FS: Assessing Bioavailability and Bioactivity of 4-Hydroxythiazolidine-2-Thiones, Newly Discovered Glucosinolate Degradation Products Formed During Domestic Boiling of Cabbage. Front Nutr. 2022 Jul 22;9:941286. doi: 10.3389/fnut.2022.941286. eCollection 2022. [PubMed:35938125 ]
LOTUS database [Link]

Showing NP-Card for [(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxysulfonic acid (NP0260028)

MOL for NP0260028 ([(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxysulfonic acid)

3D MOL for NP0260028 ([(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxysulfonic acid)

3D SDF for NP0260028 ([(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxysulfonic acid)

3D-SDF for NP0260028 ([(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxysulfonic acid)

PDB for NP0260028 ([(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxysulfonic acid)

3D PDB for NP0260028 ([(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxysulfonic acid)

SMILES for NP0260028 ([(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxysulfonic acid)

INCHI for NP0260028 ([(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxysulfonic acid)

Structure for NP0260028 ([(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxysulfonic acid)

3D Structure for NP0260028 ([(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxysulfonic acid)