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Showing NP-Card for (2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate (NP0336129)

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Record Information
Version2.0
Created at2024-09-11 04:52:13 UTC
Updated at2024-09-11 04:52:13 UTC
NP-MRD IDNP0336129
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate
Description(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl 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 (2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336129 ((2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate)


  Mrv2104 05262307242D          

 29 30  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   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    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  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
    0.7145   -1.2375    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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   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  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  2  0  0  0  0
 17  6  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 26 10  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 11  1  0  0  0  0
 28 15  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  2  0  0  0  0
 29 25  2  0  0  0  0
 29 27  1  0  0  0  0
M  END
Download

3D MOL for NP0336129 ((2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate)

Download
3D SDF for NP0336129 ((2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate)

  Mrv2104 05262307242D          

 29 30  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   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    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  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
    0.7145   -1.2375    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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   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  1  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  2  0  0  0  0
 17  6  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 26 10  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 11  1  0  0  0  0
 28 15  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  2  0  0  0  0
 29 25  2  0  0  0  0
 29 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336129

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(S\C(CC(O)C2=CC=C(O)C=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C15H21NO11S2/c17-6-10-12(20)13(21)14(22)15(26-10)28-11(16-27-29(23,24)25)5-9(19)7-1-3-8(18)4-2-7/h1-4,9-10,12-15,17-22H,5-6H2,(H,23,24,25)/b16-11+

> <INCHI_KEY>
KSAPVDOWZWODPA-LFIBNONCNA-N

> <FORMULA>
C15H21NO11S2

> <MOLECULAR_WEIGHT>
455.45

> <EXACT_MASS>
455.055602848

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.509779479581

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-3.1851120040864287

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.47190227722675

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.6350122048760523

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5163968032069239

> <JCHEM_POLAR_SURFACE_AREA>
206.56999999999996

> <JCHEM_REFRACTIVITY>
98.09039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336129 ((2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate)
Download
PDB for NP0336129 ((2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl 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   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.898   2.516   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.438   5.184   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
HETATM   29  S   UNK     0       6.668   3.850   0.000  0.00  0.00           S+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5    9   11                                                       
CONECT    6   10   17                                                       
CONECT    7    1    2    9                                                  
CONECT    8    3    4   18                                                  
CONECT    9    5    7   19                                                  
CONECT   10    6   12   26                                                  
CONECT   11    5   16   28                                                  
CONECT   12   10   13   20                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   26   28                                                  
CONECT   16   11   27                                                       
CONECT   17    6                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   29                                                            
CONECT   24   29                                                            
CONECT   25   29                                                            
CONECT   26   10   15                                                       
CONECT   27   16   29                                                       
CONECT   28   11   15                                                       
CONECT   29   23   24   25   27                                             
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

Download
3D PDB for NP0336129 ((2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate)
Download
SMILES for NP0336129 ((2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate)
OCC1OC(S\C(CC(O)C2=CC=C(O)C=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O
Download
INCHI for NP0336129 ((2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate)
InChI=1/C15H21NO11S2/c17-6-10-12(20)13(21)14(22)15(26-10)28-11(16-27-29(23,24)25)5-9(19)7-1-3-8(18)4-2-7/h1-4,9-10,12-15,17-22H,5-6H2,(H,23,24,25)/b16-11+
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View in JSmol
Synonyms
ValueSource
(2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolic acidGenerator
Chemical FormulaC15H21NO11S2
Average Mass455.4500 Da
Monoisotopic Mass455.05560 Da
IUPAC Name{[(E)-[3-hydroxy-3-(4-hydroxyphenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene]amino]oxy}sulfonic acid
Traditional Name[(E)-[3-hydroxy-3-(4-hydroxyphenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene]amino]oxysulfonic acid
CAS Registry NumberNot Available
SMILES
OCC1OC(S\C(CC(O)C2=CC=C(O)C=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O
InChI Identifier
InChI=1/C15H21NO11S2/c17-6-10-12(20)13(21)14(22)15(26-10)28-11(16-27-29(23,24)25)5-9(19)7-1-3-8(18)4-2-7/h1-4,9-10,12-15,17-22H,5-6H2,(H,23,24,25)/b16-11+
InChI KeyKSAPVDOWZWODPA-LFIBNONCNA-N
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
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Oxane
    • 

  • Benzenoid
    • 

  • Monothioacetal
    • 

  • Organic sulfuric acid or derivatives
    • 

  • Secondary alcohol
    • 

  • Sulfenyl compound
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • Organosulfur compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic nitrogen compound
    • 

  • Aromatic alcohol
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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-3.2ChemAxon
pKa (Strongest Acidic)-3.6ChemAxon
pKa (Strongest Basic)-0.52ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area206.57 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity98.09 m³·mol⁻¹ChemAxon
Polarizability41.51 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
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