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Showing NP-Card for 6-methylthiohexylglucosinolate (NP0339865)

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Record Information
Version2.0
Created at2024-09-11 23:55:46 UTC
Updated at2024-09-11 23:55:46 UTC
NP-MRD IDNP0339865
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-methylthiohexylglucosinolate
Description Based on a literature review very few articles have been published on 6-methylthiohexylglucosinolate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339865 (6-methylthiohexylglucosinolate)


  Mrv2104 05272302272D          

 27 27  0  0  0  0            999 V2000
    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 S   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4480   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    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  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  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 26  1  0  0  0  0
M  CHG  1  15  -1
M  END
Download

3D MOL for NP0339865 (6-methylthiohexylglucosinolate)

Download
3D SDF for NP0339865 (6-methylthiohexylglucosinolate)

  Mrv2104 05272302272D          

 27 27  0  0  0  0            999 V2000
    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 S   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4480   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    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  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  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 26  1  0  0  0  0
M  CHG  1  15  -1
M  END
> <DATABASE_ID>
NP0339865

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS([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)/p-1

> <INCHI_KEY>
ZAKICGFSIJSCSF-UHFFFAOYNA-M

> <FORMULA>
C14H26NO9S3

> <MOLECULAR_WEIGHT>
448.54

> <EXACT_MASS>
448.077518523

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.3007415638764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

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

> <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>
168.93999999999997

> <JCHEM_REFRACTIVITY>
99.94260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339865 (6-methylthiohexylglucosinolate)
Download
PDB for NP0339865 (6-methylthiohexylglucosinolate)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      12.003  -2.310   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      21.339   0.000   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      22.673   0.770   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0      24.006   0.000   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0      23.236  -1.334   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      24.776   1.334   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      25.340  -0.770   0.000  0.00  0.00           O-1
HETATM   16  S   UNK     0      22.673  -2.310   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      24.006  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      26.674  -6.160   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      22.673  -8.470   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      20.005  -6.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      20.005  -3.850   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    9   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   17                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

Download
3D PDB for NP0339865 (6-methylthiohexylglucosinolate)
Download
SMILES for NP0339865 (6-methylthiohexylglucosinolate)
CSCCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS([O-])(=O)=O
Download
INCHI for NP0339865 (6-methylthiohexylglucosinolate)
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)/p-1
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View in JSmol
Synonyms
ValueSource
6-Methylthiohexylglucosinolic acidGenerator
Chemical FormulaC14H26NO9S3
Average Mass448.5400 Da
Monoisotopic Mass448.07752 Da
IUPAC Name[7-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene]amino sulfate
Traditional Name[7-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene]amino sulfate
CAS Registry NumberNot Available
SMILES
CSCCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS([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)/p-1
InChI KeyZAKICGFSIJSCSF-UHFFFAOYNA-M
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 Count4ChemAxon
Polar Surface Area168.94 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity99.94 m³·mol⁻¹ChemAxon
Polarizability44.3 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