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Showing NP-Card for 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid glucuronide (NP0334449)

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Record Information
Version2.0
Created at2024-09-09 23:43:38 UTC
Updated at2024-09-09 23:43:38 UTC
NP-MRD IDNP0334449
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid glucuronide
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334449 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid glucuronide)


  Mrv1652310081917302D          

 34 35  0  0  1  0            999 V2000
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  2  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  1  0  0  0
 17 14  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  2  0  0  0  0
 21 11  1  0  0  0  0
 12 22  1  6  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  2  0  0  0  0
 26 16  1  0  0  0  0
 27 10  1  0  0  0  0
 17 27  1  6  0  0  0
 28 15  1  0  0  0  0
 28 17  1  0  0  0  0
 29  8  1  0  0  0  0
 12 30  1  1  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 15 33  1  1  0  0  0
 17 34  1  1  0  0  0
M  END
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3D MOL for NP0334449 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid glucuronide)

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3D SDF for NP0334449 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid glucuronide)

  Mrv1652310081917302D          

 34 35  0  0  1  0            999 V2000
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  2  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  1  0  0  0
 17 14  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  2  0  0  0  0
 21 11  1  0  0  0  0
 12 22  1  6  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  2  0  0  0  0
 26 16  1  0  0  0  0
 27 10  1  0  0  0  0
 17 27  1  6  0  0  0
 28 15  1  0  0  0  0
 28 17  1  0  0  0  0
 29  8  1  0  0  0  0
 12 30  1  1  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 15 33  1  1  0  0  0
 17 34  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334449

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(O)(CCC(O)=O)CC1=CC(O)=CC(O[C@]2([H])O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C2([H])O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O11/c18-8(1-2-11(20)21)3-7-4-9(19)6-10(5-7)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h4-6,8,12-15,17-19,22-24H,1-3H2,(H,20,21)(H,25,26)/t8?,12-,13?,14?,15-,17+/m0/s1

> <INCHI_KEY>
WLNKHXJGCCKROC-ZWLNVBLQSA-N

> <FORMULA>
C17H22O11

> <MOLECULAR_WEIGHT>
402.352

> <EXACT_MASS>
402.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.164330064055335

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,6S)-6-[3-(4-carboxy-2-hydroxybutyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-0.996942625333333

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9167767310967565

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0791974942287155

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7562978703724115

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
88.8117

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,6S)-6-[3-(4-carboxy-2-hydroxybutyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334449 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid glucuronide)
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PDB for NP0334449 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid glucuronide)
HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670  16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005  13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.005  16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005  17.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672  13.860   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.669  15.400   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      14.670  17.710   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      22.673  13.090   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      22.673  16.170   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      20.005  11.550   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      18.672  18.480   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      21.339  18.480   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      17.338  13.090   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      18.672  15.400   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0      10.669  12.320   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      22.673  14.630   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      21.339  16.940   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      18.672  12.320   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      20.005  14.630   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      17.338  14.630   0.000  0.00  0.00           H+0
CONECT    1    2    8                                                       
CONECT    2    1   11                                                       
CONECT    3    7    8                                                       
CONECT    4    7    9                                                       
CONECT    5    7   10                                                       
CONECT    6    9   10                                                       
CONECT    7    3    4    5                                                  
CONECT    8    1    3   18   29                                             
CONECT    9    4    6   19                                                  
CONECT   10    5    6   27                                                  
CONECT   11    2   20   21                                                  
CONECT   12   13   14   22   30                                             
CONECT   13   12   15   23   31                                             
CONECT   14   12   17   24   32                                             
CONECT   15   13   16   28   33                                             
CONECT   16   15   25   26                                                  
CONECT   17   14   27   28   34                                             
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   11                                                            
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   16                                                            
CONECT   26   16                                                            
CONECT   27   10   17                                                       
CONECT   28   15   17                                                       
CONECT   29    8                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   17                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

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3D PDB for NP0334449 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid glucuronide)
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SMILES for NP0334449 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid glucuronide)
[H]C(O)(CCC(O)=O)CC1=CC(O)=CC(O[C@]2([H])O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C2([H])O)=C1
Download
INCHI for NP0334449 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid glucuronide)
InChI=1S/C17H22O11/c18-8(1-2-11(20)21)3-7-4-9(19)6-10(5-7)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h4-6,8,12-15,17-19,22-24H,1-3H2,(H,20,21)(H,25,26)/t8?,12-,13?,14?,15-,17+/m0/s1
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View in JSmol
Synonyms
ValueSource
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valerate glucuronideGenerator
(2S,4S,6S)-6-[3-(4-Carboxy-2-hydroxybutyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylateGenerator
Chemical FormulaC17H22O11
Average Mass402.3520 Da
Monoisotopic Mass402.11621 Da
IUPAC Name(2S,4S,6S)-6-[3-(4-carboxy-2-hydroxybutyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name(2S,4S,6S)-6-[3-(4-carboxy-2-hydroxybutyl)-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H]C(O)(CCC(O)=O)CC1=CC(O)=CC(O[C@]2([H])O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C2([H])O)=C1
InChI Identifier
InChI=1S/C17H22O11/c18-8(1-2-11(20)21)3-7-4-9(19)6-10(5-7)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h4-6,8,12-15,17-19,22-24H,1-3H2,(H,20,21)(H,25,26)/t8?,12-,13?,14?,15-,17+/m0/s1
InChI KeyWLNKHXJGCCKROC-ZWLNVBLQSA-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-0.56ALOGPS
logP-1ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.08ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area194.21 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity88.81 m³·mol⁻¹ChemAxon
Polarizability38.16 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240456  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093638  
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