NP-MRD: Showing NP-Card for Glucosinalbin (NP0049092)

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Record Information

Version

2.0

Created at

2022-03-17 21:07:00 UTC

Updated at

2022-03-17 21:07:00 UTC

NP-MRD ID

NP0049092

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glucosinalbin

Description

Glucosinalbin is found in Alyssoides utriculata, Alyssum dasycarpum, Alyssum desertorum, Arabis amplexicaulis, Arabis glabra, Arabis hirsuta, Arabis nipponica, Arabis stelleri, Barbarea verna , Biscutella laevigata, Boreava aptera, Boreava orientalis, Bornmuellera dieckii, Brassica , Brassica seeds, Bunias orientalis , Bursaria spinosa , Cakile maritima , Capsella bursa-pastoris , Cardamine hirsuta, Cardaria chalapensis, Caylusea abyssinica , Chorispora purpurascens, Cleome anomala, Cleome arabica, Cleome isomeris, Cleome papillosa, Cleome sonorae, Cleome tenuis, Cleome viscosa , Codonocarpus cotinifolius, Coincya longirostra, Coincya monensis , Coincya rupestris, Coincya transtagana, Conringia planisiliqua, Coronopus squamatus, Courbonia virgata, Crambe abyssinica, Crambe filiformis, Crambe juncea, Crambe koktebelica, Crambe maritima , Crambe orientalis , Crambe tataria, Crataeva tapia , Dentaria laciniata, Descurainia sophia , Diplotaxis crassifolia, Diplotaxis erucoides , Diplotaxis griffithii, Diplotaxis siifolia, Diplotaxis viminea, Enarthrocarpus strangulatus, Erophila verna, Erucaria hispanica, Erucastrum laevigatum, Erucastrum nasturtiifolium, Erucastrum strigosum, Erysimum asperum, Erysimum sisymbrioides, Farsetia jacquemontii , Goldbachia laevigata, Heliophila amplexicaulis, Heliophila longifolia, Hesperis matronalis , Hesperis pendula, Hirschfeldia incana , Isatis cappadocica, Isatis costata, Isatis glauca, Isatis iberica, Isatis tinctoria , Leavenworthia alabamica, Lepidium austrinum, Lepidium campestre , Lepidium densiflorum, Lepidium draba , Lepidium graminifolium, Lepidium lasiocarpum, Lepidium montanum, Lepidium subulatum, Lepidium virginicum , Lesquerella gracilis, Lesquerella ovalifolia, Maerua ovalifolia, Malcolmia africana, Malcomia littorea, Matthiola parviflora, Moricandia baetica, Nasturtium officinale , Peltaria angustifolia, Physaria argyraea, Phytolacca dioica, Polanisia dodecandra, Rapistrum rugosum , Reseda alba, Reseda lutea , Reseda luteola , Reseda stricta, Rhynchosinapis hispida, Rhynchosinapis longirostra, Rorippa dubia, Rorippa globosa, Rorippa hilariana, Rorippa islandica, Rytidocarpus moricandioides, Salvadora persica , Savignya parvifloria, Schimpera arabica, Selenia grandis, Sibara virginica, Sinapis arvensis , Sisymbrella aspera, Sisymbrium altissimum, Sisymbrium crassifolium , Sisymbrium gariepinum, Sisymbrium officinale , Sisymbrium orientale, Sterigmostemum incanum, Tchihatchewia isatidea, Thlaspi alpestre, Thlaspi perfoliatum , Thlaspi qvalanum, Thysanocarpus radians, Tropaeolum majus , Tropaeolum peregrinum, Wislizenia refracta and Zilla spinosa .

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305221920342D          

 32 33  0  0  1  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  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
    2.8579    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    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
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  1  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  2  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 11 18  1  6  0  0  0
 12 19  1  6  0  0  0
 13 20  1  6  0  0  0
 24  9  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 10  1  0  0  0  0
 14 26  1  1  0  0  0
 27 21  1  0  0  0  0
 27 22  2  0  0  0  0
 27 23  2  0  0  0  0
 27 25  1  0  0  0  0
  9 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  6  0  0  0
 13 31  1  1  0  0  0
 14 32  1  6  0  0  0
M  CHG  1  17  -1
M  END


  Mrv1652305221920342D          

 32 33  0  0  1  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  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
    2.8579    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    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
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  1  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  2  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 11 18  1  6  0  0  0
 12 19  1  6  0  0  0
 13 20  1  6  0  0  0
 24  9  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 10  1  0  0  0  0
 14 26  1  1  0  0  0
 27 21  1  0  0  0  0
 27 22  2  0  0  0  0
 27 23  2  0  0  0  0
 27 25  1  0  0  0  0
  9 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  6  0  0  0
 13 31  1  1  0  0  0
 14 32  1  6  0  0  0
M  CHG  1  17  -1
M  END
> <DATABASE_ID>
NP0049092

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(S\C(CC2=CC=C([O-])C=C2)=N/OS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p-1/b15-10-/t9-,11-,12+,13-,14+/m1/s1

> <INCHI_KEY>
WWBNBPSEKLOHJU-RFEZBLSLSA-M

> <FORMULA>
C14H18NO10S2

> <MOLECULAR_WEIGHT>
424.423

> <EXACT_MASS>
424.037212181

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.22326506742539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2Z)-2-[(sulfooxy)imino]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethyl]benzen-1-olate

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-2.5786884363970968

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.498676278596433

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.657639135888032

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5548337300453169

> <JCHEM_POLAR_SURFACE_AREA>
189.17

> <JCHEM_REFRACTIVITY>
102.67819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2Z)-2-[(sulfooxy)imino]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethyl]benzenolate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.104   3.644   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.564   0.976   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.000   3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0       5.335   0.000   0.000  0.00  0.00           S+0
HETATM   27  S   UNK     0       1.334   2.310   0.000  0.00  0.00           S+0
HETATM   28  H   UNK     0       9.336  -3.850   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      10.669  -1.540   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       9.336   0.770   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.668   0.770   0.000  0.00  0.00           H+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5    7   10                                                       
CONECT    6    9   16                                                       
CONECT    7    1    2    5                                                  
CONECT    8    3    4   17                                                  
CONECT    9    6   11   24   28                                             
CONECT   10    5   15   26                                                  
CONECT   11    9   12   18   29                                             
CONECT   12   11   13   19   30                                             
CONECT   13   12   14   20   31                                             
CONECT   14   13   24   26   32                                             
CONECT   15   10   25                                                       
CONECT   16    6                                                            
CONECT   17    8                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   27                                                            
CONECT   22   27                                                            
CONECT   23   27                                                            
CONECT   24    9   14                                                       
CONECT   25   15   27                                                       
CONECT   26   10   14                                                       
CONECT   27   21   22   23   25                                             
CONECT   28    9                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

View in JSmol

Synonyms

Value	Source
1-thio-b-D-Glucopyranose 1-[4-hydroxy-N-(sulfooxy)benzeneethanimidate]	HMDB
Glucosinalbate	HMDB

Chemical Formula

C₁₄H₁₈NO₁₀S₂

Average Mass

424.4230 Da

Monoisotopic Mass

424.03721 Da

IUPAC Name

4-[(2Z)-2-[(sulfooxy)imino]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethyl]benzen-1-olate

Traditional Name

4-[(2Z)-2-[(sulfooxy)imino]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethyl]benzenolate

CAS Registry Number

19253-84-0

SMILES

[H][C@]1(CO)O[C@@]([H])(S\C(CC2=CC=C([O-])C=C2)=N/OS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p-1/b15-10-/t9-,11-,12+,13-,14+/m1/s1

InChI Key

WWBNBPSEKLOHJU-RFEZBLSLSA-M

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alyssoides utriculata	Plant	KNApSAcK
Alyssum dasycarpum	Plant	KNApSAcK
Alyssum desertorum	Plant	KNApSAcK
Arabis amplexicaulis	Plant	KNApSAcK
Arabis glabra	Plant	KNApSAcK
Arabis hirsuta	Plant	KNApSAcK
Arabis nipponica	Plant	KNApSAcK
Arabis stelleri	Plant	KNApSAcK
Barbarea verna	Plant	KNApSAcK
Biscutella laevigata	Plant	KNApSAcK
Boreava aptera	Plant	KNApSAcK
Boreava orientalis	Plant	KNApSAcK
Bornmuellera dieckii	Plant	KNApSAcK
Brassica oleracea L.	-	KNApSAcK
Brassica oleracea var. italica	FooDB	16713696
Brassica seeds	Plant	KNApSAcK
Bunias orientalis	Plant	KNApSAcK
Bursaria spinosa	Plant	KNApSAcK
Cakile maritima	Plant	KNApSAcK
Capparis spinosa	FooDB	KNAPSACK
Capsella bursa-pastoris	Plant	KNApSAcK
Cardamine hirsuta	Plant	KNApSAcK
Cardaria chalapensis	Plant	KNApSAcK
Caylusea abyssinica	Plant	KNApSAcK
Chorispora purpurascens	Plant	KNApSAcK
Cleome anomala	Plant	KNApSAcK
Cleome arabica	Plant	KNApSAcK
Cleome isomeris	Plant	KNApSAcK
Cleome papillosa	Plant	KNApSAcK
Cleome sonorae	Plant	KNApSAcK
Cleome tenuis	Plant	KNApSAcK
Cleome viscosa	Plant	KNApSAcK
Codonocarpus cotinifolius	Plant	KNApSAcK
Coincya longirostra	Plant	KNApSAcK
Coincya monensis	Plant	KNApSAcK
Coincya rupestris	Plant	KNApSAcK
Coincya transtagana	Plant	KNApSAcK
Conringia planisiliqua	Plant	KNApSAcK
Coronopus squamatus	Plant	KNApSAcK
Courbonia virgata	Plant	KNApSAcK
Crambe abyssinica	Plant	KNApSAcK
Crambe filiformis	Plant	KNApSAcK
Crambe juncea	Plant	KNApSAcK
Crambe koktebelica	Plant	KNApSAcK
Crambe maritima	Plant	KNApSAcK
Crambe orientalis	Plant	KNApSAcK
Crambe tataria	Plant	KNApSAcK
Crataeva tapia	-	KNApSAcK
Dentaria laciniata	Plant	KNApSAcK
Descurainia Sophia	Plant	KNApSAcK
Diplotaxis crassifolia	Plant	KNApSAcK
Diplotaxis erucoides	Plant	KNApSAcK
Diplotaxis griffithii	Plant	KNApSAcK
Diplotaxis siifolia	Plant	KNApSAcK
Diplotaxis viminea	Plant	KNApSAcK
Enarthrocarpus strangulatus	Plant	KNApSAcK
Erophila verna	Plant	KNApSAcK
Erucaria hispanica	Plant	KNApSAcK
Erucastrum laevigatum	Plant	KNApSAcK
Erucastrum nasturtiifolium	Plant	KNApSAcK
Erucastrum strigosum	Plant	KNApSAcK
Erysimum asperum	Plant	KNApSAcK
Erysimum sisymbrioides	Plant	KNApSAcK
Farsetia jacquemontii	Plant	KNApSAcK
Goldbachia laevigata	Plant	KNApSAcK
Heliophila amplexicaulis	Plant	KNApSAcK
Heliophila longifolia	Plant	KNApSAcK
Hesperis matronalis	Plant	KNApSAcK
Hesperis pendula	Plant	KNApSAcK
Hirschfeldia incana	Plant	KNApSAcK
Isatis cappadocica	Plant	KNApSAcK
Isatis costata	Plant	KNApSAcK
Isatis glauca	Plant	KNApSAcK
Isatis iberica	Plant	KNApSAcK
Isatis tinctoria	Plant	KNApSAcK
Leavenworthia alabamica	Plant	KNApSAcK
Lepidium austrinum	Plant	KNApSAcK
Lepidium campestre	Plant	KNApSAcK
Lepidium densiflorum	Plant	KNApSAcK
Lepidium draba	Plant	KNApSAcK
Lepidium graminifolium	Plant	KNApSAcK
Lepidium lasiocarpum	Plant	KNApSAcK
Lepidium montanum	Plant	KNApSAcK
Lepidium sativum	FooDB	KNAPSACK
Lepidium subulatum	Plant	KNApSAcK
Lepidium virginicum	Plant	KNApSAcK
Lesquerella gracilis	Plant	KNApSAcK
Lesquerella ovalifolia	Plant	KNApSAcK
Maerua ovalifolia	Plant	KNApSAcK
Malcolmia africana	Plant	KNApSAcK
Malcomia littorea	-	KNApSAcK
Matthiola parviflora	Plant	KNApSAcK
Moricandia baetica	Plant	KNApSAcK
Moringa oleifera	FooDB	KNAPSACK
Nasturtium officinale	Plant	KNApSAcK
Peltaria angustifolia	Plant	KNApSAcK
Physaria argyraea	Plant	KNApSAcK
Phytolacca americana	FooDB	KNAPSACK
Phytolacca dioica	Plant	KNApSAcK
Polanisia dodecandra	Plant	KNApSAcK
Raphanus sativus	FooDB	KNAPSACK
Rapistrum rugosum	Plant	KNApSAcK
Reseda alba	Plant	KNApSAcK
Reseda lutea	Plant	KNApSAcK
Reseda luteola	Plant	KNApSAcK
Reseda stricta	Plant	KNApSAcK
Rhynchosinapis hispida	-	KNApSAcK
Rhynchosinapis longirostra	-	KNApSAcK
Ribes uva-crispa	FooDB	KNAPSACK
Rorippa dubia	Plant	KNApSAcK
Rorippa globosa	Plant	KNApSAcK
Rorippa hilariana	Plant	KNApSAcK
Rorippa islandica	Plant	KNApSAcK
Rytidocarpus moricandioides	Plant	KNApSAcK
Salvadora persica	Plant	KNApSAcK
Savignya parvifloria	Plant	KNApSAcK
Schimpera arabica	Plant	KNApSAcK
Selenia grandis	Plant	KNApSAcK
Sibara virginica	Plant	KNApSAcK
Sinapis alba	FooDB	KNAPSACK
Sinapis arvensis	Plant	KNApSAcK
Sisymbrella aspera	Plant	KNApSAcK
Sisymbrium altissimum	Plant	KNApSAcK
Sisymbrium crassifolium	Plant	KNApSAcK
Sisymbrium gariepinum	Plant	KNApSAcK
Sisymbrium officinale	Plant	KNApSAcK
Sisymbrium orientale	Plant	KNApSAcK
Sterigmostemum incanum	Plant	KNApSAcK
Tchihatchewia isatidea	-	KNApSAcK
Thlaspi alpestre	Plant	KNApSAcK
Thlaspi perfoliatum	Plant	KNApSAcK
Thlaspi qvalanum	Plant	KNApSAcK
Thysanocarpus radians	Plant	KNApSAcK
Tropaeolum majus	Plant	KNApSAcK
Tropaeolum peregrinum	Plant	KNApSAcK
Wislizenia refracta	Plant	KNApSAcK
Zilla spinosa	Plant	KNApSAcK

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
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Oxane
Benzenoid
Monothioacetal
Organic sulfuric acid or derivatives
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Sulfenyl compound
Alcohol
Primary alcohol
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic anion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	-2.6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-3.7	ChemAxon
pKa (Strongest Basic)	-0.55	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.17 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	102.68 m³·mol⁻¹	ChemAxon
Polarizability	38.22 Å³	ChemAxon
Number of Rings	2	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

FDB017753

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

102059547

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Glucosinalbin (NP0049092)

MOL for NP0049092 (Glucosinalbin)

3D MOL for NP0049092 (Glucosinalbin)

3D SDF for NP0049092 (Glucosinalbin)

3D-SDF for NP0049092 (Glucosinalbin)

PDB for NP0049092 (Glucosinalbin)

3D PDB for NP0049092 (Glucosinalbin)

SMILES for NP0049092 (Glucosinalbin)

INCHI for NP0049092 (Glucosinalbin)

Structure for NP0049092 (Glucosinalbin)

3D Structure for NP0049092 (Glucosinalbin)