Np mrd loader

Showing NP-Card for 3,4-Dihydroxyphenylvaleric acid 4 glucuronide (NP0334432)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-09 23:38:41 UTC
Updated at2024-09-09 23:38:41 UTC
NP-MRD IDNP0334432
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,4-Dihydroxyphenylvaleric acid 4 glucuronide
DescriptionNULL
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334432 (3,4-Dihydroxyphenylvaleric acid 4 glucuronide)


  Mrv1652310071921152D          

 32 33  0  0  1  0            999 V2000
   -1.4289    6.6000    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
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  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 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  6  0  0  0
 17 14  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 20 11  1  0  0  0  0
 12 21  1  1  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  2  0  0  0  0
 25 16  1  0  0  0  0
 26 10  1  0  0  0  0
 17 26  1  1  0  0  0
 27 15  1  0  0  0  0
 27 17  1  0  0  0  0
 12 28  1  6  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 15 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
Download

3D MOL for NP0334432 (3,4-Dihydroxyphenylvaleric acid 4 glucuronide)

Download
3D SDF for NP0334432 (3,4-Dihydroxyphenylvaleric acid 4 glucuronide)

  Mrv1652310071921152D          

 32 33  0  0  1  0            999 V2000
   -1.4289    6.6000    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
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  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 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  6  0  0  0
 17 14  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  2  0  0  0  0
 20 11  1  0  0  0  0
 12 21  1  1  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  2  0  0  0  0
 25 16  1  0  0  0  0
 26 10  1  0  0  0  0
 17 26  1  1  0  0  0
 27 15  1  0  0  0  0
 27 17  1  0  0  0  0
 12 28  1  6  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 15 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334432

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(OC2=C(O)C=C(CCCCC(O)=O)C=C2)O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O10/c18-9-7-8(3-1-2-4-11(19)20)5-6-10(9)26-17-14(23)12(21)13(22)15(27-17)16(24)25/h5-7,12-15,17-18,21-23H,1-4H2,(H,19,20)(H,24,25)/t12-,13?,14?,15-,17+/m1/s1

> <INCHI_KEY>
UGIYSEJJABCPSW-NQKOESPWSA-N

> <FORMULA>
C17H22O10

> <MOLECULAR_WEIGHT>
386.353

> <EXACT_MASS>
386.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.49246335182537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4R,6R)-6-[4-(4-carboxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.38977590166666665

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.067036376562586

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0473598731156906

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279752750146

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
87.1422

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,6R)-6-[4-(4-carboxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334432 (3,4-Dihydroxyphenylvaleric acid 4 glucuronide)
Download
PDB for NP0334432 (3,4-Dihydroxyphenylvaleric acid 4 glucuronide)
HEADER    PROTEIN                                 07-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-OCT-19         0                                  
HETATM    1  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -8.002  12.320   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.668  10.010   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336  16.170   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  14.630   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668  14.630   0.000  0.00  0.00           O+0
HETATM   28  H   UNK     0       8.002  10.780   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       9.336  13.090   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.001  13.090   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.668  13.090   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.335  15.400   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    8                                                       
CONECT    4    2   11                                                       
CONECT    5    6    8                                                       
CONECT    6    5   10                                                       
CONECT    7    8    9                                                       
CONECT    8    3    5    7                                                  
CONECT    9    7   10   18                                                  
CONECT   10    6    9   26                                                  
CONECT   11    4   19   20                                                  
CONECT   12   13   14   21   28                                             
CONECT   13   12   15   22   29                                             
CONECT   14   12   17   23   30                                             
CONECT   15   13   16   27   31                                             
CONECT   16   15   24   25                                                  
CONECT   17   14   26   27   32                                             
CONECT   18    9                                                            
CONECT   19   11                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   16                                                            
CONECT   25   16                                                            
CONECT   26   10   17                                                       
CONECT   27   15   17                                                       
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   17                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

Download
3D PDB for NP0334432 (3,4-Dihydroxyphenylvaleric acid 4 glucuronide)
Download
SMILES for NP0334432 (3,4-Dihydroxyphenylvaleric acid 4 glucuronide)
[H][C@]1(OC2=C(O)C=C(CCCCC(O)=O)C=C2)O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C1([H])O
Download
INCHI for NP0334432 (3,4-Dihydroxyphenylvaleric acid 4 glucuronide)
InChI=1S/C17H22O10/c18-9-7-8(3-1-2-4-11(19)20)5-6-10(9)26-17-14(23)12(21)13(22)15(27-17)16(24)25/h5-7,12-15,17-18,21-23H,1-4H2,(H,19,20)(H,24,25)/t12-,13?,14?,15-,17+/m1/s1
Download
View in JSmol
Synonyms
ValueSource
3,4-Dihydroxyphenylvalerate 4 glucuronideGenerator
(2R,4R,6R)-6-[4-(4-Carboxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylateGenerator
Chemical FormulaC17H22O10
Average Mass386.3530 Da
Monoisotopic Mass386.12130 Da
IUPAC Name(2R,4R,6R)-6-[4-(4-carboxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name(2R,4R,6R)-6-[4-(4-carboxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@]1(OC2=C(O)C=C(CCCCC(O)=O)C=C2)O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C1([H])O
InChI Identifier
InChI=1S/C17H22O10/c18-9-7-8(3-1-2-4-11(19)20)5-6-10(9)26-17-14(23)12(21)13(22)15(27-17)16(24)25/h5-7,12-15,17-18,21-23H,1-4H2,(H,19,20)(H,24,25)/t12-,13?,14?,15-,17+/m1/s1
InChI KeyUGIYSEJJABCPSW-NQKOESPWSA-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
logP0.58ALOGPS
logP0.39ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.05ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area173.98 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity87.14 m³·mol⁻¹ChemAxon
Polarizability37.49 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240446  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093618  
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