NP-MRD: Showing NP-Card for [(5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid (NP0252678)

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Record Information

Version

2.0

Created at

2022-09-07 16:15:59 UTC

Updated at

2022-09-07 16:15:59 UTC

NP-MRD ID

NP0252678

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Glucoraphanin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucoraphanin is a glucosinolate found in broccoli, cauliflower, and mustard. Glucoraphanin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Glucoraphanin has been detected, but not quantified in, several different foods, such as sweet oranges, common persimmons, mulberries, sacred lotus, and narrowleaf cattails. This could make glucoraphanin a potential biomarker for the consumption of these foods. In humans, sulforaphane has been studied for its potential affects in neurodegenerative and cardiovascular diseases. In plants, sulforaphane deters insect predators and acts as a selective antibiotic. Glucoraphanin is converted to sulforaphane by the enzyme myrosinase. [(5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid is found in Brassica oleracea and Lepidium draba. Due to the potential health benefits, a variety of broccoli has been bred to contain two to three times more glucoraphanin than standard broccoli.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305171800332D          

 26 26  0  0  0  0            999 V2000
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    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
    7.1447   -0.8250    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
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 19 10  1  0  0  0  0
 26 23  1  0  0  0  0
M  END

     RDKit          3D

 49 49  0  0  0  0  0  0  0  0999 V2000
    6.3325   -1.6540    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   -1.7768   -0.7200 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.1919   -3.0645   -0.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364   -0.4100   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940   -0.5000   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    0.6109   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210    0.5383    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174    1.5646    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    2.6130    1.2932 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    2.7170    1.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    3.8187    1.0727 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.2249    3.2130    1.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    5.0889    1.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    4.2210   -0.5121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    1.4818    0.0445 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685   -0.0441   -0.8143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8892   -1.1606   -0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259   -1.5182    0.6422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6531   -2.7162   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757   -3.7980   -0.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359   -0.4330    0.8058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1201   -0.9713    1.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858    0.0193   -0.5421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1873    1.2238   -0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214    0.1365   -1.4558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3390    1.4545   -1.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7045   -0.6082    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651   -2.3264    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545   -2.0614    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -0.5632    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3364    0.5635   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   -1.4532   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1256   -0.4659   -2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    0.5646   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397    1.5867   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906   -0.4855    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694    0.6591    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989    4.5232   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710   -0.2079   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760   -1.8899    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309   -2.4973   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852   -3.0335    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418   -4.0893   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006    0.4075    1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7541   -1.6797    2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303   -0.6999   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1530    1.7279   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240   -0.5154   -2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    1.8899   -1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 14  1  0
 11 12  2  0
 11 13  2  0
 25 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 16 39  1  6
 18 40  1  1
 19 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  1
 22 45  1  0
 23 46  1  6
 24 47  1  0
 25 48  1  6
 26 49  1  0
 14 38  1  0
M  END


  Mrv1652305171800332D          

 26 26  0  0  0  0            999 V2000
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    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
    7.1447   -0.8250    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
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 19 10  1  0  0  0  0
 26 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252678

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CS(=O)CCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)

> <INCHI_KEY>
GMMLNKINDDUDCF-UHFFFAOYSA-N

> <FORMULA>
C12H23NO10S3

> <MOLECULAR_WEIGHT>
437.49

> <EXACT_MASS>
437.048409467

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.8202009274934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-4.67692877143517

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.44767579367052

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.713651356953833

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4426326466562146

> <JCHEM_POLAR_SURFACE_AREA>
183.17999999999998

> <JCHEM_REFRACTIVITY>
93.61899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       9.336  -2.310   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      17.338  -2.310   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.339  -6.160   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.338  -8.470   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.670  -3.850   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      16.004   0.000   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      17.338   0.770   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0      18.672   0.000   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0      17.902  -1.334   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      19.442   1.334   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      20.005  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   10                                                  
CONECT   20   19                                                            
CONECT   21    8   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Value	Source
beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate)	MeSH
{[(5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonate	Generator
{[(5-methanesulphinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}pentylidene)amino]oxy}sulphonate	Generator
{[(5-methanesulphinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}pentylidene)amino]oxy}sulphonic acid	Generator
4-Methylsulfinylbutyl glucosinolic acid	Generator
4-Methylsulphinylbutyl glucosinolate	Generator
4-Methylsulphinylbutyl glucosinolic acid	Generator

Chemical Formula

C₁₂H₂₃NO₁₀S₃

Average Mass

437.4900 Da

Monoisotopic Mass

437.04841 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CS(=O)CCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS(O)(=O)=O

InChI Identifier

InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)

InChI Key

GMMLNKINDDUDCF-UHFFFAOYSA-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
Brassica oleracea	LOTUS Database	35616633
Lepidium draba	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
Sulfoxide
Sulfinyl compound
Oxacycle
Polyol
Sulfenyl compound
Organoheterocyclic compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
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	-1.3	ALOGPS
logP	-4.7	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	-3.7	ChemAxon
pKa (Strongest Basic)	-0.44	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	183.18 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	93.62 m³·mol⁻¹	ChemAxon
Polarizability	40.82 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

HMDB0038404

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB030513

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Glucoraphanin

METLIN ID

Not Available

PubChem Compound

4479912

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid (NP0252678)

MOL for NP0252678 ([(5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid)

3D MOL for NP0252678 ([(5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid)

3D SDF for NP0252678 ([(5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid)

3D-SDF for NP0252678 ([(5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid)

PDB for NP0252678 ([(5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid)

3D PDB for NP0252678 ([(5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid)

SMILES for NP0252678 ([(5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid)

INCHI for NP0252678 ([(5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid)

Structure for NP0252678 ([(5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid)

3D Structure for NP0252678 ([(5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid)