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Showing NP-Card for 6-(Methylthio)hexyl glucosinolate (NP0335515)

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Record Information
Version2.0
Created at2024-09-11 01:57:49 UTC
Updated at2024-09-11 01:57:49 UTC
NP-MRD IDNP0335515
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-(Methylthio)hexyl glucosinolate
Description Based on a literature review very few articles have been published on 6-(Methylthio)hexyl glucosinolate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335515 (6-(Methylthio)hexyl glucosinolate)


  Mrv2104 05262304302D          

 27 27  0  0  0  0            999 V2000
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  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  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 23  9  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25  1  1  0  0  0  0
 25  7  1  0  0  0  0
 26 10  1  0  0  0  0
 26 14  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  2  0  0  0  0
 27 22  2  0  0  0  0
 27 24  1  0  0  0  0
M  END
Download

3D MOL for NP0335515 (6-(Methylthio)hexyl glucosinolate)

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3D SDF for NP0335515 (6-(Methylthio)hexyl glucosinolate)

  Mrv2104 05262304302D          

 27 27  0  0  0  0            999 V2000
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  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  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 23  9  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25  1  1  0  0  0  0
 25  7  1  0  0  0  0
 26 10  1  0  0  0  0
 26 14  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  2  0  0  0  0
 27 22  2  0  0  0  0
 27 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335515

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/b15-10+

> <INCHI_KEY>
ZAKICGFSIJSCSF-XNTDXEJSNA-N

> <FORMULA>
C14H27NO9S3

> <MOLECULAR_WEIGHT>
449.55

> <EXACT_MASS>
449.084794975

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.405107819503634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-[7-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene]amino]oxy}sulfonic acid

> <JCHEM_LOGP>
-1.2631282761375966

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447675813618211

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5004647781667004

> <JCHEM_PKA_STRONGEST_BASIC>
-0.10748135808498452

> <JCHEM_POLAR_SURFACE_AREA>
166.10999999999999

> <JCHEM_REFRACTIVITY>
101.06429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-[7-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene]amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335515 (6-(Methylthio)hexyl glucosinolate)
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PDB for NP0335515 (6-(Methylthio)hexyl glucosinolate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005  16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672  13.860   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      16.004  15.400   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      24.006  13.860   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      22.673  16.170   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      20.005  17.710   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      17.338  16.170   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      16.211  17.710   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.131  17.710   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      14.671  19.250   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      20.005  13.090   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      14.671  16.170   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0       6.668  13.090   0.000  0.00  0.00           S+0
HETATM   26  S   UNK     0      17.338  13.090   0.000  0.00  0.00           S+0
HETATM   27  S   UNK     0      14.671  17.710   0.000  0.00  0.00           S+0
CONECT    1   25                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   10                                                       
CONECT    7    5   25                                                       
CONECT    8    9   16                                                       
CONECT    9    8   11   23                                                  
CONECT   10    6   15   26                                                  
CONECT   11    9   12   17                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   23   26                                                  
CONECT   15   10   24                                                       
CONECT   16    8                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   27                                                            
CONECT   21   27                                                            
CONECT   22   27                                                            
CONECT   23    9   14                                                       
CONECT   24   15   27                                                       
CONECT   25    1    7                                                       
CONECT   26   10   14                                                       
CONECT   27   20   21   22   24                                             
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

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3D PDB for NP0335515 (6-(Methylthio)hexyl glucosinolate)
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SMILES for NP0335515 (6-(Methylthio)hexyl glucosinolate)
CSCCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O
Download
INCHI for NP0335515 (6-(Methylthio)hexyl glucosinolate)
InChI=1/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/b15-10+
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Synonyms
ValueSource
6-(Methylthio)hexyl glucosinolic acidGenerator
Chemical FormulaC14H27NO9S3
Average Mass449.5500 Da
Monoisotopic Mass449.08479 Da
IUPAC Name{[(E)-[7-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene]amino]oxy}sulfonic acid
Traditional Name[(E)-[7-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene]amino]oxysulfonic acid
CAS Registry NumberNot Available
SMILES
CSCCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O
InChI Identifier
InChI=1/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/b15-10+
InChI KeyZAKICGFSIJSCSF-XNTDXEJSNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.3ChemAxon
pKa (Strongest Acidic)-3.5ChemAxon
pKa (Strongest Basic)-0.11ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area166.11 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity101.06 m³·mol⁻¹ChemAxon
Polarizability45.41 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available