NP-MRD: Showing NP-Card for [(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino]oxysulfonic acid (NP0281309)

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Record Information

Version

2.0

Created at

2022-09-09 07:34:44 UTC

Updated at

2022-09-09 07:34:44 UTC

NP-MRD ID

NP0281309

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}pent-4-en-1-ylidene)amino]oxysulfonic acid

Description

Gluconapin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Gluconapin 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}pent-4-en-1-ylidene)amino]oxysulfonic acid is found in Apis cerana. [(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino]oxysulfonic acid was first documented in 2021 (PMID: 34834812). Based on a literature review a small amount of articles have been published on gluconapin (PMID: 35807615) (PMID: 35696949) (PMID: 35193497) (PMID: 35161346).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 42  0  0  0  0  0  0  0  0999 V2000
    3.8639   -3.1534   -1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -2.2516   -1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736   -0.8222   -1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475   -0.3738   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609    1.0579   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215    1.7507   -0.5945 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890    3.0599   -0.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023    3.7647    1.1938 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.4139    4.5269    0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    2.7419    2.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    4.8949    1.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    1.8646    0.3536 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    0.7294    0.5067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3255    0.3230   -0.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268   -0.8538   -0.4680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3743   -1.6000   -1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626   -2.7436   -1.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313   -0.6193    0.4157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8278   -1.8646    0.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197   -0.0521    1.7228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6999    0.2022    2.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237    1.2041    1.3493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5343    1.9002    2.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225   -4.2071   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168   -2.8553   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148   -2.5938   -2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801   -0.2206   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151   -0.6810   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -1.0042    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -0.5441   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084    5.2834    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102   -0.2233    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -1.5056    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339   -1.9034   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -0.9572   -2.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -3.0271   -2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245    0.1207   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7965   -1.7873    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -0.7763    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935   -0.3542    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    1.8016    0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416    1.7490    3.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8 11  1  0
  8  9  2  0
  8 10  2  0
 13 22  1  0
 22 23  1  0
 22 20  1  0
 20 21  1  0
 20 18  1  0
 18 19  1  0
 18 15  1  0
 17 36  1  0
 16 34  1  0
 16 35  1  0
 15 33  1  1
 13 32  1  1
  4 29  1  0
  4 30  1  0
  3 27  1  0
  3 28  1  0
  2 26  1  0
  1 24  1  0
  1 25  1  0
 11 31  1  0
 22 41  1  6
 23 42  1  0
 20 39  1  1
 21 40  1  0
 18 37  1  6
 19 38  1  0
M  END


  Mrv1652309092209342D          

 23 23  0  0  1  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
    1.4289    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0281309

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1

> <INCHI_KEY>
PLYQBXHVYUJNQB-IIPHORNXSA-N

> <FORMULA>
C11H19NO9S2

> <MOLECULAR_WEIGHT>
373.39

> <EXACT_MASS>
373.050123544

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.02500829095143

> <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}pent-4-en-1-ylidene)amino]oxy}sulfonic acid

> <JCHEM_LOGP>
-2.726548335233849

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.44764244534068

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5510889028244446

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3338563851087629

> <JCHEM_POLAR_SURFACE_AREA>
166.10999999999999

> <JCHEM_REFRACTIVITY>
79.29810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <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}pent-4-en-1-ylidene)amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       2.667   6.160   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       1.897   4.826   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.437   7.494   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  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                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    5   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Value	Source
3-Butenylglucosinolate	ChEBI
3-Butenylglucosinolic acid	Generator

Chemical Formula

C₁₁H₁₉NO₉S₂

Average Mass

373.3900 Da

Monoisotopic Mass

373.05012 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1

InChI Key

PLYQBXHVYUJNQB-IIPHORNXSA-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
Apis cerana	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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00007586

Chemspider ID

4588596

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5484740

PDB ID

Not Available

ChEBI ID

79319

Good Scents ID

rw1868291

References

General References

Wang Y, Di H, Cheng W, Ren G, Luo S, Ma J, Ma W, Lian H, Li X, Huang Z, Tang Y, Zheng Y, Li H, Zhang F, Sun B: Variation in the Main Health-Promoting Compounds and Antioxidant Activity of Different Edible Parts of Purple Flowering Stalks (Brassica campestris var. purpuraria) and Green Flowering Stalks (Brassica campestris var. campestris). Plants (Basel). 2022 Jun 23;11(13):1664. doi: 10.3390/plants11131664. [PubMed:35807615 ]
Zhou B, Huang W, Feng X, Liu Q, Ibrahim SA, Liu Y: Identification and quantification of intact glucosinolates at different vegetative growth periods in Chinese cabbage cultivars by UHPLC-Q-TOF-MS. Food Chem. 2022 Nov 1;393:133414. doi: 10.1016/j.foodchem.2022.133414. Epub 2022 Jun 8. [PubMed:35696949 ]
Zhang T, Liu R, Zheng J, Wang Z, Gao T, Qin M, Hu X, Wang Y, Yang S, Li T: Insights into glucosinolate accumulation and metabolic pathways in Isatis indigotica Fort. BMC Plant Biol. 2022 Feb 22;22(1):78. doi: 10.1186/s12870-022-03455-6. [PubMed:35193497 ]
Tandayu E, Borpatragohain P, Mauleon R, Kretzschmar T: Genome-Wide Association Reveals Trait Loci for Seed Glucosinolate Accumulation in Indian Mustard (Brassica juncea L.). Plants (Basel). 2022 Jan 28;11(3):364. doi: 10.3390/plants11030364. [PubMed:35161346 ]
Velasco P, Rodriguez VM, Soengas P, Poveda J: Trichoderma hamatum Increases Productivity, Glucosinolate Content and Antioxidant Potential of Different Leafy Brassica Vegetables. Plants (Basel). 2021 Nov 12;10(11):2449. doi: 10.3390/plants10112449. [PubMed:34834812 ]
LOTUS database [Link]

Showing NP-Card for [(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino]oxysulfonic acid (NP0281309)

MOL for NP0281309 ([(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino]oxysulfonic acid)

3D MOL for NP0281309 ([(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino]oxysulfonic acid)

3D SDF for NP0281309 ([(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino]oxysulfonic acid)

3D-SDF for NP0281309 ([(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino]oxysulfonic acid)

PDB for NP0281309 ([(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino]oxysulfonic acid)

3D PDB for NP0281309 ([(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino]oxysulfonic acid)

SMILES for NP0281309 ([(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino]oxysulfonic acid)

INCHI for NP0281309 ([(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino]oxysulfonic acid)

Structure for NP0281309 ([(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino]oxysulfonic acid)

3D Structure for NP0281309 ([(z)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino]oxysulfonic acid)