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Showing NP-Card for Urolithin a 3-glucuronide (NP0334547)

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Record Information
Version2.0
Created at2024-09-10 00:07:54 UTC
Updated at2024-09-10 00:07:54 UTC
NP-MRD IDNP0334547
Secondary Accession NumbersNone
Natural Product Identification
Common NameUrolithin a 3-glucuronide
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334547 (Urolithin a 3-glucuronide)


  Mrv1652310111919082D          

 34 37  0  0  1  0            999 V2000
    4.3164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -2.2539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4586   -2.9684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4586   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6336   -2.9684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2211   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 17  1  1  0  0  0
 18 11  1  0  0  0  0
 19 15  1  0  0  0  0
 20  7  1  0  0  0  0
 13 21  1  6  0  0  0
 14 22  1  1  0  0  0
 15 23  1  1  0  0  0
 24 17  2  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 27  8  1  0  0  0  0
 19 27  1  6  0  0  0
 28 12  1  0  0  0  0
 28 18  1  0  0  0  0
 29 16  1  0  0  0  0
 29 19  1  0  0  0  0
 13 30  1  1  0  0  0
 14 31  1  6  0  0  0
 15 32  1  6  0  0  0
 16 33  1  1  0  0  0
 19 34  1  1  0  0  0
M  END
Download

3D MOL for NP0334547 (Urolithin a 3-glucuronide)

Download
3D SDF for NP0334547 (Urolithin a 3-glucuronide)

  Mrv1652310111919082D          

 34 37  0  0  1  0            999 V2000
    4.3164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -2.2539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4586   -2.9684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4586   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6336   -2.9684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2211   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 17  1  1  0  0  0
 18 11  1  0  0  0  0
 19 15  1  0  0  0  0
 20  7  1  0  0  0  0
 13 21  1  6  0  0  0
 14 22  1  1  0  0  0
 15 23  1  1  0  0  0
 24 17  2  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 27  8  1  0  0  0  0
 19 27  1  6  0  0  0
 28 12  1  0  0  0  0
 28 18  1  0  0  0  0
 29 16  1  0  0  0  0
 29 19  1  0  0  0  0
 13 30  1  1  0  0  0
 14 31  1  6  0  0  0
 15 32  1  6  0  0  0
 16 33  1  1  0  0  0
 19 34  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0334547

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(OC2=CC3=C(C=C2)C2=C(C=C(O)C=C2)C(=O)O3)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/t13-,14-,15+,16-,19+/m0/s1

> <INCHI_KEY>
KXBXNRJGUDTJQS-KSPMYQCISA-N

> <FORMULA>
C19H16O10

> <MOLECULAR_WEIGHT>
404.327

> <EXACT_MASS>
404.074346715

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.96360989720999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.37040324266666635

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.365374077490717

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.190167948661028

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267697279613

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
92.91269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({8-hydroxy-6-oxobenzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334547 (Urolithin a 3-glucuronide)
Download
PDB for NP0334547 (Urolithin a 3-glucuronide)
HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0       8.057  -0.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.897  -0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.517  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.437  -0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.057  -2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.897  -2.874   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.827  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.127  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.747  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.207  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.517  -2.874   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.437  -2.874   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.493  -4.207   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.723  -5.541   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.723  -2.874   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.183  -5.541   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.413  -6.875   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.747  -4.207   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.183  -2.874   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.367  -1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.033  -4.207   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.493  -6.875   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.493  -1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.127  -6.875   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.183  -8.208   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.517  -5.541   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.413  -1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.207  -4.207   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.413  -4.207   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0      -4.263  -5.541   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.953  -6.875   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.953  -1.540   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.953  -4.207   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.357  -2.874   0.000  0.00  0.00           H+0
CONECT    1    3    7                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    7   11                                                       
CONECT    6    8   12                                                       
CONECT    7    1    5   20                                                  
CONECT    8    2    6   27                                                  
CONECT    9    3   10   11                                                  
CONECT   10    4    9   12                                                  
CONECT   11    5    9   18                                                  
CONECT   12    6   10   28                                                  
CONECT   13   14   15   21   30                                             
CONECT   14   13   16   22   31                                             
CONECT   15   13   19   23   32                                             
CONECT   16   14   17   29   33                                             
CONECT   17   16   24   25                                                  
CONECT   18   11   26   28                                                  
CONECT   19   15   27   29   34                                             
CONECT   20    7                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   17                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27    8   19                                                       
CONECT   28   12   18                                                       
CONECT   29   16   19                                                       
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   19                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

Download
3D PDB for NP0334547 (Urolithin a 3-glucuronide)
Download
SMILES for NP0334547 (Urolithin a 3-glucuronide)
[H][C@@]1(OC2=CC3=C(C=C2)C2=C(C=C(O)C=C2)C(=O)O3)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
Download
INCHI for NP0334547 (Urolithin a 3-glucuronide)
InChI=1S/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/t13-,14-,15+,16-,19+/m0/s1
Download
View in JSmol
Synonyms
ValueSource
Urolithin a 3-O-beta-D-glucuronideChEBI
Urolithin a 3-O-beta-glucuronideChEBI
Urolithin a 3-O-b-D-glucuronideGenerator
Urolithin a 3-O-β-D-glucuronideGenerator
Urolithin a 3-O-b-glucuronideGenerator
Urolithin a 3-O-β-glucuronideGenerator
Chemical FormulaC19H16O10
Average Mass404.3270 Da
Monoisotopic Mass404.07435 Da
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({8-hydroxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({8-hydroxy-6-oxobenzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]1(OC2=CC3=C(C=C2)C2=C(C=C(O)C=C2)C(=O)O3)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
InChI Identifier
InChI=1S/C19H16O10/c20-7-1-3-9-10-4-2-8(6-12(10)28-18(26)11(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/t13-,14-,15+,16-,19+/m0/s1
InChI KeyKXBXNRJGUDTJQS-KSPMYQCISA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description 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
    • 

  • Coumarin
    • 

  • Isocoumarin
    • 

  • O-glycosyl compound
    • 

  • 2-benzopyran
    • 

  • 1-benzopyran
    • 

  • Benzopyran
    • 

  • Pyranone
    • 

  • Beta-hydroxy acid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Hydroxy acid
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Polyol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Acetal
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP0.56ALOGPS
logP0.37ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)3.19ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area162.98 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity92.91 m³·mol⁻¹ChemAxon
Polarizability37.96 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240566  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093765  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102579638  
PDB IDNot Available
ChEBI ID89099  
Good Scents IDNot Available
References
General References