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Showing NP-Card for 5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 3'-glucuronide (NP0339532)

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Record Information
Version2.0
Created at2024-09-11 22:18:32 UTC
Updated at2024-09-11 22:18:33 UTC
NP-MRD IDNP0339532
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 3'-glucuronide
Description Based on a literature review very few articles have been published on 5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 3'-glucuronide.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339532 (5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 3'-glucuronide)


  Mrv2104 05272300502D          

 28 30  0  0  0  0            999 V2000
   -1.3390    4.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    5.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    3.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    4.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444    4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    3.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649    4.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -0.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817    1.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    2.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992    2.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    0.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    5.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938    2.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  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 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
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 24 16  1  0  0  0  0
 25 18  2  0  0  0  0
 26 18  1  0  0  0  0
 27  8  1  0  0  0  0
 27 11  1  0  0  0  0
 28 10  1  0  0  0  0
 28 17  1  0  0  0  0
M  END
Download

3D MOL for NP0339532 (5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 3'-glucuronide)

Download
3D SDF for NP0339532 (5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 3'-glucuronide)

  Mrv2104 05272300502D          

 28 30  0  0  0  0            999 V2000
   -1.3390    4.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    5.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    3.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    4.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444    4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088    3.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076    0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649    4.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -0.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817    1.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    2.6692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992    2.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485    0.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    5.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938    2.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  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 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 18  2  0  0  0  0
 26 18  1  0  0  0  0
 27  8  1  0  0  0  0
 27 11  1  0  0  0  0
 28 10  1  0  0  0  0
 28 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339532

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(O)C(O)C(C(OC2=C(O)C=CC(CC3CCC(=O)O3)=C2)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C18H22O10/c19-9-3-1-7(5-8-2-4-11(20)27-8)6-10(9)28-17-12(18(25)26)13(21)14(22)15(23)16(17)24/h1,3,6,8,12-17,19,21-24H,2,4-5H2,(H,25,26)

> <INCHI_KEY>
RALBOGKBFZBDKY-UHFFFAOYNA-N

> <FORMULA>
C18H22O10

> <MOLECULAR_WEIGHT>
398.364

> <EXACT_MASS>
398.121296908

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.675746716191895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrahydroxy-6-{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}cyclohexane-1-carboxylic acid

> <JCHEM_LOGP>
-1.2045683523333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.903841133686948

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5783860288361695

> <JCHEM_PKA_STRONGEST_BASIC>
-3.441535605828719

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
90.18209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5-tetrahydroxy-6-{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339532 (5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 3'-glucuronide)
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PDB for NP0339532 (5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 3'-glucuronide)
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      -2.499   9.042   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.104   8.720   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.031   9.203   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.580  10.185   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.342   7.474   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.778   6.389   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.873   7.635   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564   8.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.936   7.957   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.310   6.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.494   2.652   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.868   1.245   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.336   1.084   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.431   2.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.057   3.737   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.589   3.898   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.025   2.813   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.468   8.118   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334  12.630   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.773  -0.001   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.709  -0.323   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.899   2.169   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.152   4.983   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -7.652   4.220   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -7.931   1.567   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.088  10.185   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.215   5.305   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2   11                                                       
CONECT    5    7    8                                                       
CONECT    6    7   10                                                       
CONECT    7    1    5    6                                                  
CONECT    8    2    5   27                                                  
CONECT    9    3   10   19                                                  
CONECT   10    6    9   28                                                  
CONECT   11    4   20   27                                                  
CONECT   12   13   17   18                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   24                                                  
CONECT   17   12   16   28                                                  
CONECT   18   12   25   26                                                  
CONECT   19    9                                                            
CONECT   20   11                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   18                                                            
CONECT   26   18                                                            
CONECT   27    8   11                                                       
CONECT   28   10   17                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

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3D PDB for NP0339532 (5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 3'-glucuronide)
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SMILES for NP0339532 (5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 3'-glucuronide)
OC1C(O)C(O)C(C(OC2=C(O)C=CC(CC3CCC(=O)O3)=C2)C1O)C(O)=O
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INCHI for NP0339532 (5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 3'-glucuronide)
InChI=1/C18H22O10/c19-9-3-1-7(5-8-2-4-11(20)27-8)6-10(9)28-17-12(18(25)26)13(21)14(22)15(23)16(17)24/h1,3,6,8,12-17,19,21-24H,2,4-5H2,(H,25,26)
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SynonymsNot Available
Chemical FormulaC18H22O10
Average Mass398.3640 Da
Monoisotopic Mass398.12130 Da
IUPAC Name2,3,4,5-tetrahydroxy-6-{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}cyclohexane-1-carboxylic acid
Traditional Name2,3,4,5-tetrahydroxy-6-{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}cyclohexane-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC1C(O)C(O)C(C(OC2=C(O)C=CC(CC3CCC(=O)O3)=C2)C1O)C(O)=O
InChI Identifier
InChI=1/C18H22O10/c19-9-3-1-7(5-8-2-4-11(20)27-8)6-10(9)28-17-12(18(25)26)13(21)14(22)15(23)16(17)24/h1,3,6,8,12-17,19,21-24H,2,4-5H2,(H,25,26)
InChI KeyRALBOGKBFZBDKY-UHFFFAOYNA-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-1.2ChemAxon
pKa (Strongest Acidic)3.58ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area173.98 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity90.18 m³·mol⁻¹ChemAxon
Polarizability37.68 ųChemAxon
Number of Rings3ChemAxon
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