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Showing NP-Card for Hydroxytyrosol 3-O-beta-D-glucuronide (NP0340009)

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Record Information
Version2.0
Created at2024-09-12 00:59:00 UTC
Updated at2024-09-12 00:59:00 UTC
NP-MRD IDNP0340009
Secondary Accession NumbersNone
Natural Product Identification
Common NameHydroxytyrosol 3-O-beta-D-glucuronide
DescriptionHydroxytyrosol 3-O-beta-D-glucuronide belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on Hydroxytyrosol 3-O-beta-D-glucuronide.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0340009 (Hydroxytyrosol 3-O-beta-D-glucuronide)

Hydroxytyrosol 3-O-glucuronide
  Mrv2104 05272303312D          

 23 24  0  0  0  0            999 V2000
   -0.0442    1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442   -0.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731    1.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    1.0532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9021    1.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270    1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134    1.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9905    1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533    0.5729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2759    0.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732    0.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    0.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511    1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    1.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882    2.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732   -0.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    1.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  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  1  0  0  0  0
  8 12  1  1  0  0  0
 11 13  1  1  0  0  0
 13 12  1  1  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  3 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
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3D MOL for NP0340009 (Hydroxytyrosol 3-O-beta-D-glucuronide)

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3D SDF for NP0340009 (Hydroxytyrosol 3-O-beta-D-glucuronide)
Hydroxytyrosol 3-O-glucuronide
  Mrv2104 05272303312D          

 23 24  0  0  0  0            999 V2000
   -0.0442    1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442   -0.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703    1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731    1.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    1.0532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9021    1.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270    1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134    1.2669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9905    1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533    0.5729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2759    0.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732    0.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    0.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511    1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    1.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882    2.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732   -0.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    1.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  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  1  0  0  0  0
  8 12  1  1  0  0  0
 11 13  1  1  0  0  0
 13 12  1  1  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  3 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0340009

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCC1=CC(O[C@@H]2OC([C@@H](O)[C@H](O)C2O)C(O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C14H18O9/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11?,12?,14+/s2

> <INCHI_KEY>
CPHMFZSEPDNJAZ-FCQDVBHLNA-N

> <FORMULA>
C14H18O9

> <MOLECULAR_WEIGHT>
330.289

> <EXACT_MASS>
330.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.724793751262872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid

> <JCHEM_LOGP>
-1.0603669449999993

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.027594322920768

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.172003877058046

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4113897508989384

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
73.60249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0340009 (Hydroxytyrosol 3-O-beta-D-glucuronide)
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PDB for NP0340009 (Hydroxytyrosol 3-O-beta-D-glucuronide)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Hydroxytyrosol 3-O-glucuronide                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.083   2.736   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.416   1.966   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.416   0.426   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.083  -0.344   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.251   0.426   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.251   1.966   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.750   2.736   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.084   1.966   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.417   2.736   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.957   1.884   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.238   2.365   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.582   1.884   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.819   1.069   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.248   1.114   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -9.283   1.842   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -8.359   1.069   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -7.562   3.041   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.854   3.277   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.885   3.968   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.750  -0.344   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.585   2.736   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.919   1.966   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.252   2.736   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5   21                                                  
CONECT    7    2    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   13   15                                                  
CONECT   12    8   13   14                                                  
CONECT   13   11   12   16                                                  
CONECT   14   12                                                            
CONECT   15   11                                                            
CONECT   16   13                                                            
CONECT   17   10   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    3                                                            
CONECT   21    6   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

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3D PDB for NP0340009 (Hydroxytyrosol 3-O-beta-D-glucuronide)
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SMILES for NP0340009 (Hydroxytyrosol 3-O-beta-D-glucuronide)
OCCC1=CC(O[C@@H]2OC([C@@H](O)[C@H](O)C2O)C(O)=O)=C(O)C=C1
Download
INCHI for NP0340009 (Hydroxytyrosol 3-O-beta-D-glucuronide)
InChI=1/C14H18O9/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11?,12?,14+/s2
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View in JSmol
Synonyms
ValueSource
Hydroxytyrosol 3-O-b-D-glucuronideGenerator
Hydroxytyrosol 3-O-β-D-glucuronideGenerator
Chemical FormulaC14H18O9
Average Mass330.2890 Da
Monoisotopic Mass330.09508 Da
IUPAC Name(3S,4S,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid
Traditional Name(3S,4S,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OCCC1=CC(O[C@@H]2OC([C@@H](O)[C@H](O)C2O)C(O)=O)=C(O)C=C1
InChI Identifier
InChI=1/C14H18O9/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11?,12?,14+/s2
InChI KeyCPHMFZSEPDNJAZ-FCQDVBHLNA-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 phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentPhenolic glycosides  
Alternative Parents
Substituents
  • Phenolic glycoside
    • 

  • 1-o-glucuronide
    • 

  • O-glucuronide
    • 

  • Glucuronic acid or derivatives
    • 

  • O-glycosyl compound
    • 

  • Tyrosol derivative
    • 

  • Tyrosol
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Beta-hydroxy acid
    • 

  • Hydroxy acid
    • 

  • Pyran
    • 

  • Benzenoid
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Monocyclic benzene moiety
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Primary alcohol
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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-1.1ChemAxon
pKa (Strongest Acidic)3.17ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area156.91 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity73.6 m³·mol⁻¹ChemAxon
Polarizability30.72 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
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 ReferencesNot Available