NP-MRD: Showing NP-Card for 5-Methylthiopentylglucosinolate (NP0045674)

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Record Information

Version

2.0

Created at

2022-03-17 19:33:47 UTC

Updated at

2022-03-17 19:33:47 UTC

NP-MRD ID

NP0045674

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-Methylthiopentylglucosinolate

Description

5-Methylthiopentylglucosinolate is found in Alyssum alyssoides, Alyssum argenteum, Alyssum bertolonii, Alyssum chondrogynum, Alyssum granatense, Alyssum minus, Alyssum minutum, Alyssum tortuosum, Alyssum troodi, Arabidopsis thaliana, Arabis sparsiflora, Aurinia saxatilis, Berteroa incana, Bornmuellera dieckii, Brassica napus var. napobrassica , Brassica pekinensis , Cakile artica, Cakile constricta, Cakile edentula, Cakile lanceolata, Cakile maritima , Cardaria chalapensis, Carrichtera annua, Descurainia richardsonii, Dimorphocarpa wislizenii, Dithyrea californica, Dithyrea wislizenii, Erysimum asperum, Erysimum hieracifolium, Erysimum rhaeticum, Farsetia clypeata, Guillenia lasiophylla, Hesperis matronalis , Lepidium perfoliatum, Lunaria annua, Nerisyrenia camporum, Notoceras bicorne, Synthlipsis greggii, Thelypodium crispum and Thelypodium laciniatum.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241221422D          

 26 26  0  0  1  0            999 V2000
   -1.3184    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  1  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
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   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   -1.6500    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   -1.6500    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
    1.4289   -1.6500    0.0000 S   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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  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  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  1  0  0  0
 11 18  1  6  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END


  Mrv0541 02241221422D          

 26 26  0  0  1  0            999 V2000
   -1.3184    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  1  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
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   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   -1.6500    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   -1.6500    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
    1.4289   -1.6500    0.0000 S   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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  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  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  1  0  0  0
 11 18  1  6  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045674

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/t8-,10-,11+,12-,13+/m1/s1

> <INCHI_KEY>
MEFPHTVXBPLRLX-ZMHPAJMFSA-N

> <FORMULA>
C13H25NO9S3

> <MOLECULAR_WEIGHT>
435.534

> <EXACT_MASS>
435.069143473

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.674500486261145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-1.7134801395727517

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447675813252996

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.475058076500252

> <JCHEM_PKA_STRONGEST_BASIC>
-0.16014774102941398

> <JCHEM_POLAR_SURFACE_AREA>
166.10999999999999

> <JCHEM_REFRACTIVITY>
96.46329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.461   0.770   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0      -4.001   0.770   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.541   0.770   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -5.335  -1.540   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -6.668  -3.850   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.336  -8.470   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   25  S   UNK     0       2.667  -3.080   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9   17                                                  
CONECT   17   16                                                            
CONECT   18   11   19                                                       
CONECT   19   18                                                            
CONECT   20    7   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Value	Source
5-Methylthiopentyl glucosinolate	Kegg
5-Methylthiopentyl glucosinolic acid	Generator
5-Methylthiopentylglucosinolic acid	Generator

Chemical Formula

C₁₃H₂₅NO₉S₃

Average Mass

435.5340 Da

Monoisotopic Mass

435.06914 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

29611-01-6

SMILES

CSCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O

InChI Identifier

InChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/t8-,10-,11+,12-,13+/m1/s1

InChI Key

MEFPHTVXBPLRLX-ZMHPAJMFSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Alyssum alyssoides	Plant	KNApSAcK
Alyssum argenteum	Plant	KNApSAcK
Alyssum bertolonii	Plant	KNApSAcK
Alyssum chondrogynum	Plant	KNApSAcK
Alyssum granatense	Plant	KNApSAcK
Alyssum minus	Plant	KNApSAcK
Alyssum minutum	Plant	KNApSAcK
Alyssum tortuosum	Plant	KNApSAcK
Alyssum troodi	Plant	KNApSAcK
Arabidopsis thaliana	Plant	KNApSAcK
Arabis sparsiflora	Plant	KNApSAcK
Armoracia rusticana	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Aurinia saxatilis	Plant	KNApSAcK
Berteroa incana	Plant	KNApSAcK
Bornmuellera dieckii	Plant	KNApSAcK
Brassica napus	FooDB	KNAPSACK
Brassica napus var.napobrassica	Plant	KNApSAcK
Brassica oleracea var. botrytis	FooDB	Karen Sones, Robert K. Heaney, G. Roger Fenwick. Glucosinolates in Brassica vegetables. Analysis ...
Brassica oleracea var. italica	FooDB	16713696
Brassica rapa var. pekinensis	Plant	KNApSAcK
Cakile artica	Plant	KNApSAcK
Cakile constricta	Plant	KNApSAcK
Cakile edentula	Plant	KNApSAcK
Cakile lanceolata	Plant	KNApSAcK
Cakile maritima	Plant	KNApSAcK
Cardaria chalapensis	Plant	KNApSAcK
Carrichtera annua	Plant	KNApSAcK
Descurainia richardsonii	Plant	KNApSAcK
Dimorphocarpa wislizenii	Plant	KNApSAcK
Dithyrea californica	Plant	KNApSAcK
Dithyrea wislizenii	Plant	KNApSAcK
Erysimum asperum	Plant	KNApSAcK
Erysimum hieracifolium	Plant	KNApSAcK
Erysimum rhaeticum	Plant	KNApSAcK
Farsetia clypeata	Plant	KNApSAcK
Guillenia lasiophylla	Plant	KNApSAcK
Hesperis matronalis	Plant	KNApSAcK
Lepidium perfoliatum	Plant	KNApSAcK
Lunaria annua	Plant	KNApSAcK
Nerisyrenia camporum	Plant	KNApSAcK
Notoceras bicorne	Plant	KNApSAcK
Raphanus sativus	FooDB	KNAPSACK
Synthlipsis greggii	Plant	KNApSAcK
Thelypodium crispum	Plant	KNApSAcK
Thelypodium laciniatum	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
Oxane
Monothioacetal
Organic sulfuric acid or derivatives
Secondary alcohol
Polyol
Oxacycle
Thioether
Organoheterocyclic compound
Sulfenyl compound
Dialkylthioether
Alcohol
Hydrocarbon derivative
Organosulfur compound
Primary alcohol
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

thia-alkylglucosinolic acid (CHEBI:79324 )
Glucosinolates derived from methionine (C08401 )

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	-1.1	ALOGPS
logP	-1.7	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.11 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	96.46 m³·mol⁻¹	ChemAxon
Polarizability	42.67 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

FDB001621

KNApSAcK ID

C00007593

Chemspider ID

Not Available

KEGG Compound ID

C08401

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

656525

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5-Methylthiopentylglucosinolate (NP0045674)

MOL for NP0045674 (5-Methylthiopentylglucosinolate)

3D MOL for NP0045674 (5-Methylthiopentylglucosinolate)

3D SDF for NP0045674 (5-Methylthiopentylglucosinolate)

3D-SDF for NP0045674 (5-Methylthiopentylglucosinolate)

PDB for NP0045674 (5-Methylthiopentylglucosinolate)

3D PDB for NP0045674 (5-Methylthiopentylglucosinolate)

SMILES for NP0045674 (5-Methylthiopentylglucosinolate)

INCHI for NP0045674 (5-Methylthiopentylglucosinolate)

Structure for NP0045674 (5-Methylthiopentylglucosinolate)

3D Structure for NP0045674 (5-Methylthiopentylglucosinolate)