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Showing NP-Card for 6-methylsulfinylhexyl glucosinolate (NP0339863)

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Record Information
Version2.0
Created at2024-09-11 23:55:13 UTC
Updated at2024-09-11 23:55:13 UTC
NP-MRD IDNP0339863
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-methylsulfinylhexyl glucosinolate
Description6-Methylsulfinylhexyl glucosinolate belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Based on a literature review very few articles have been published on 6-methylsulfinylhexyl glucosinolate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339863 (6-methylsulfinylhexyl glucosinolate)


  Mrv2104 05272302272D          

 28 28  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
    6.4302   -2.0625    0.0000 O   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  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  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 10 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
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 27  1  0  0  0  0
M  CHG  1  16  -1
M  END
Download

3D MOL for NP0339863 (6-methylsulfinylhexyl glucosinolate)

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3D SDF for NP0339863 (6-methylsulfinylhexyl glucosinolate)

  Mrv2104 05272302272D          

 28 28  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
    6.4302   -2.0625    0.0000 O   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  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  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 10 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
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 27  1  0  0  0  0
M  CHG  1  16  -1
M  END
> <DATABASE_ID>
NP0339863

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CS(=O)CCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/p-1

> <INCHI_KEY>
OOGAQHVYHLPICD-UHFFFAOYNA-M

> <FORMULA>
C14H26NO10S3

> <MOLECULAR_WEIGHT>
464.54

> <EXACT_MASS>
464.072433143

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.782473152841916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-({7-methanesulfinyl-1-[(sulfonatooxy)imino]heptyl}sulfanyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-3.6913854517636175

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447675813618936

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5001162857587222

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3200691682963888

> <JCHEM_POLAR_SURFACE_AREA>
186.01

> <JCHEM_REFRACTIVITY>
101.69930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-({7-methanesulfinyl-1-[(sulfonatooxy)imino]heptyl}sulfanyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339863 (6-methylsulfinylhexyl glucosinolate)
Download
PDB for NP0339863 (6-methylsulfinylhexyl glucosinolate)
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  O   UNK     0      12.003  -3.850   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      21.339   0.000   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      22.673   0.770   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      24.006   0.000   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      23.236  -1.334   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      24.776   1.334   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      25.340  -0.770   0.000  0.00  0.00           O-1
HETATM   17  S   UNK     0      22.673  -2.310   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      24.006  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      26.674  -6.160   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      22.673  -8.470   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.005  -6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      20.005  -3.850   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                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   10   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   18                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

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3D PDB for NP0339863 (6-methylsulfinylhexyl glucosinolate)
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SMILES for NP0339863 (6-methylsulfinylhexyl glucosinolate)
CS(=O)CCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS([O-])(=O)=O
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INCHI for NP0339863 (6-methylsulfinylhexyl glucosinolate)
InChI=1/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/p-1
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View in JSmol
Synonyms
ValueSource
6-Methylsulfinylhexyl glucosinolic acidGenerator
6-Methylsulphinylhexyl glucosinolateGenerator
6-Methylsulphinylhexyl glucosinolic acidGenerator
Chemical FormulaC14H26NO10S3
Average Mass464.5400 Da
Monoisotopic Mass464.07243 Da
IUPAC Name2-(hydroxymethyl)-6-({7-methanesulfinyl-1-[(sulfonatooxy)imino]heptyl}sulfanyl)oxane-3,4,5-triol
Traditional Name2-(hydroxymethyl)-6-({7-methanesulfinyl-1-[(sulfonatooxy)imino]heptyl}sulfanyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CS(=O)CCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS([O-])(=O)=O
InChI Identifier
InChI=1/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/p-1
InChI KeyOOGAQHVYHLPICD-UHFFFAOYNA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentAlkylglucosinolates  
Alternative Parents
Substituents
  • Alkylglucosinolate
    • 

  • Glycosyl compound
    • 

  • S-glycosyl compound
    • 

  • Oxane
    • 

  • Monothioacetal
    • 

  • Organic sulfuric acid or derivatives
    • 

  • Secondary alcohol
    • 

  • Sulfoxide
    • 

  • Polyol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Sulfinyl compound
    • 

  • Sulfenyl compound
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Organic anion
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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-3.7ChemAxon
pKa (Strongest Acidic)-3.5ChemAxon
pKa (Strongest Basic)-0.32ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area186.01 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity101.7 m³·mol⁻¹ChemAxon
Polarizability44.78 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 References