NP-MRD: Showing NP-Card for [(e)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid (NP0156817)

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Record Information

Version

2.0

Created at

2022-09-02 14:05:11 UTC

Updated at

2022-09-02 14:05:11 UTC

NP-MRD ID

NP0156817

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Butyl glucosinolate belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. [(e)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid is found in Pringlea antiscorbutica. [(e)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid was first documented in 2010 (PMID: 20624449). Based on a literature review a small amount of articles have been published on Butyl glucosinolate (PMID: 36043275) (PMID: 29397716) (PMID: 28690627) (PMID: 22853996).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 44  0  0  0  0  0  0  0  0999 V2000
   -4.4827   -1.1043   -3.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5044   -1.0046   -1.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -0.6219   -1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -0.4942    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -0.1171    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977    0.9811    1.0392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400    1.8181    1.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    1.9682    2.9718 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.3395    1.5086    3.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051    3.4346    3.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    1.0644    4.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431   -1.2816   -0.0807 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874   -0.6368    0.3891 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5879    0.4937   -0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8234    1.0264   -0.0937 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0963    2.2543   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897    2.7552   -0.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    0.0107   -0.2522 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1860    0.5679   -0.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -1.0823    0.7747 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6751   -2.0087    0.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505   -1.7124    0.2976 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0781   -2.8039    1.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271   -1.6113   -3.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4773   -0.0746   -3.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3345   -1.6855   -3.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587   -1.9950   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2533   -0.2701   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707   -1.3685   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618    0.3456   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389   -1.4921    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    0.2658    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    1.4225    4.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -0.3599    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.3632    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015    1.9817   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    3.0768   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998    3.6532   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347   -0.4544   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8082    0.0975    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -0.5957    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103   -2.6653    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -1.9559   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -2.6933    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8 11  1  0
  8  9  2  0
  8 10  2  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
 13 34  1  1
 15 35  1  1
 16 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  6
 19 40  1  0
 20 41  1  1
 21 42  1  0
 22 43  1  6
 23 44  1  0
 11 33  1  0
M  END


  Mrv1652309022216052D          

 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
   -0.7145    4.5375    0.0000 S   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    5.3625    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  1  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>
NP0156817

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H21NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+/t6-,8-,9+,10-,11+/m1/s1

> <INCHI_KEY>
SYVVJZLOTVDBCP-BZVDQRPCSA-N

> <FORMULA>
C11H21NO9S2

> <MOLECULAR_WEIGHT>
375.41

> <EXACT_MASS>
375.065773608

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.08818930913924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-2.4030128313074846

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447675830744696

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.521929186157311

> <JCHEM_PKA_STRONGEST_BASIC>
-0.291932402985135

> <JCHEM_POLAR_SURFACE_AREA>
166.10999999999999

> <JCHEM_REFRACTIVITY>
79.254

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-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      -1.334   8.470   0.000  0.00  0.00           S+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  O   UNK     0      -1.334  10.010   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
Butyl glucosinolic acid	Generator

Chemical Formula

C₁₁H₂₁NO₉S₂

Average Mass

375.4100 Da

Monoisotopic Mass

375.06577 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS(O)(=O)=O

InChI Identifier

InChI=1S/C11H21NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+/t6-,8-,9+,10-,11+/m1/s1

InChI Key

SYVVJZLOTVDBCP-BZVDQRPCSA-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
Pringlea antiscorbutica	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
1,2-diol
Sulfenyl compound
Polyol
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Primary alcohol
Organic oxide
Organosulfur compound
Organonitrogen compound
Alcohol
Organic nitrogen 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	-1.4	ALOGPS
logP	-2.4	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.29	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	8	ChemAxon
Refractivity	79.25 m³·mol⁻¹	ChemAxon
Polarizability	35.09 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

C00001467

Chemspider ID

7827656

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9548733

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen W, Saqib HSA, Xu X, Dong Y, Zheng L, Lai Y, Jing X, Lu Z, Sun L, You M, He W: Glucosinolate Sulfatases-Sulfatase-Modifying Factors System Enables a Crucifer-Specialized Moth To Pre-detoxify Defensive Glucosinolate of the Host Plant. J Agric Food Chem. 2022 Sep 14;70(36):11179-11191. doi: 10.1021/acs.jafc.2c03929. Epub 2022 Aug 31. [PubMed:36043275 ]
Heinze M, Hanschen FS, Wiesner-Reinhold M, Baldermann S, Grafe J, Schreiner M, Neugart S: Effects of Developmental Stages and Reduced UVB and Low UV Conditions on Plant Secondary Metabolite Profiles in Pak Choi (Brassica rapa subsp. chinensis). J Agric Food Chem. 2018 Feb 21;66(7):1678-1692. doi: 10.1021/acs.jafc.7b03996. Epub 2018 Feb 12. [PubMed:29397716 ]
Hanschen FS, Schreiner M: Isothiocyanates, Nitriles, and Epithionitriles from Glucosinolates Are Affected by Genotype and Developmental Stage in Brassica oleracea Varieties. Front Plant Sci. 2017 Jun 22;8:1095. doi: 10.3389/fpls.2017.01095. eCollection 2017. [PubMed:28690627 ]
Survay NS, Kumar B, Jang M, Yoon DY, Jung YS, Yang DC, Park SW: Two novel bioactive glucosinolates from Broccoli (Brassica oleracea L. var. italica) florets. Bioorg Med Chem Lett. 2012 Sep 1;22(17):5555-8. doi: 10.1016/j.bmcl.2012.07.016. Epub 2012 Jul 14. [PubMed:22853996 ]
Survay NS, Kumar B, Upadhyaya CP, Ko E, Lee C, Choi JN, Yoon DY, Jung YS, Park SW: Characterization of a cinnamoyl derivative from broccoli (Brassica oleracea L. var. italica) florets. Fitoterapia. 2010 Dec;81(8):1062-6. doi: 10.1016/j.fitote.2010.06.030. Epub 2010 Jul 16. [PubMed:20624449 ]
LOTUS database [Link]

Showing NP-Card for [(e)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid (NP0156817)

MOL for NP0156817 ([(e)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid)

3D MOL for NP0156817 ([(e)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid)

3D SDF for NP0156817 ([(e)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid)

3D-SDF for NP0156817 ([(e)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid)

PDB for NP0156817 ([(e)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid)

3D PDB for NP0156817 ([(e)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid)

SMILES for NP0156817 ([(e)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid)

INCHI for NP0156817 ([(e)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid)

Structure for NP0156817 ([(e)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid)

3D Structure for NP0156817 ([(e)-(1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid)