NP-MRD: Showing NP-Card for 4-Hydroxyretinoic acid glucuronide (NP0136319)

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Record Information

Version

2.0

Created at

2022-05-12 15:11:29 UTC

Updated at

2022-05-12 15:11:29 UTC

NP-MRD ID

NP0136319

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-Hydroxyretinoic acid glucuronide

Description

4-Hydroxyretinoic acid glucuronide belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 4-Hydroxyretinoic acid glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304062013172D          

 35 36  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5100   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811   -2.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0811   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955   -0.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0934   -0.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245   -2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955   -3.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789   -4.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -4.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
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  2 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
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 24 29  1  0  0  0  0
  9 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END

     RDKit          3D

 71 72  0  0  0  0  0  0  0  0999 V2000
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    3.3617    1.3879   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9778    0.7594    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2965    1.2527   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3488    1.9814   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2470    2.8778   -1.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6733    1.6306   -0.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750   -2.0517    0.9151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2302   -1.8331    2.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867   -3.0602    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   -2.8292    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949   -1.9478   -1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446   -0.7056   -0.4770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5499   -0.8943    0.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873    0.2632    0.2449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2060    0.0480   -0.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1908    1.0553   -0.9957 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.1541    1.8565    0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5665   -0.4545    0.8793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3151   -1.0213    1.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4336   -1.3671    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3490   -0.5706    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4448    1.6550   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543   -0.0304    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6640    2.5813   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0847    3.4927   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1942    2.0395   -2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304062013172D          

 35 36  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1017    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  2 15  2  0  0  0  0
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 27 28  1  0  0  0  0
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  9 29  1  0  0  0  0
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 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0136319

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C1=C(C)C(CCC1(C)C)OC1OC(C(O)C(O)C1O)C(O)=O)=C/C=C/C(/C)=C/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O9/c1-14(7-6-8-15(2)13-19(27)28)9-10-17-16(3)18(11-12-26(17,4)5)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-10,13,18,20-23,25,29-31H,11-12H2,1-5H3,(H,27,28)(H,32,33)/b8-6+,10-9+,14-7+,15-13+

> <INCHI_KEY>
LVCMXFSJTNPFHH-FRCNGJHJSA-N

> <FORMULA>
C26H36O9

> <MOLECULAR_WEIGHT>
492.5586

> <EXACT_MASS>
492.23593275

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
52.96431743379733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({3-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.332995536333333

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.010704815798822

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4997494653066537

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686507353581458

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
131.58699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({3-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.611   3.670   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.057   3.670   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.671   3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.485  -1.815   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.819  -2.585   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.819  -4.125   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.485  -4.895   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.151  -4.125   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.151  -2.585   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.485  -0.275   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.908  -1.496   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.152  -4.895   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.485  -6.435   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.574  -7.524   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.396  -7.524   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8   29                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5   13   14                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    2   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   25   29   30                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24    9                                                  
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32   26                                                            
CONECT   33   27   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

View in JSmol

Synonyms

Value	Source
4-Hydroxyretinoate glucuronide	Generator

Chemical Formula

C₂₆H₃₆O₉

Average Mass

492.5586 Da

Monoisotopic Mass

492.23593 Da

IUPAC Name

6-({3-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({3-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C1=C(C)C(CCC1(C)C)OC1OC(C(O)C(O)C1O)C(O)=O)=C/C=C/C(/C)=C/C(O)=O

InChI Identifier

InChI=1S/C26H36O9/c1-14(7-6-8-15(2)13-19(27)28)9-10-17-16(3)18(11-12-26(17,4)5)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-10,13,18,20-23,25,29-31H,11-12H2,1-5H3,(H,27,28)(H,32,33)/b8-6+,10-9+,14-7+,15-13+

InChI Key

LVCMXFSJTNPFHH-FRCNGJHJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Retinoic acid
Diterpenoid
Retinoid skeleton
Saccharolipid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Medium-chain fatty acid
Beta-hydroxy acid
Methyl-branched fatty acid
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Pyran
Hydroxy acid
Monosaccharide
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Carboxylic acid
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.64	ALOGPS
logP	2.33	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	131.59 m³·mol⁻¹	ChemAxon
Polarizability	52.96 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0061688

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131770406

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 4-Hydroxyretinoic acid glucuronide (NP0136319)

MOL for NP0136319 (4-Hydroxyretinoic acid glucuronide)

3D MOL for NP0136319 (4-Hydroxyretinoic acid glucuronide)

3D SDF for NP0136319 (4-Hydroxyretinoic acid glucuronide)

3D-SDF for NP0136319 (4-Hydroxyretinoic acid glucuronide)

PDB for NP0136319 (4-Hydroxyretinoic acid glucuronide)

3D PDB for NP0136319 (4-Hydroxyretinoic acid glucuronide)

SMILES for NP0136319 (4-Hydroxyretinoic acid glucuronide)

INCHI for NP0136319 (4-Hydroxyretinoic acid glucuronide)

Structure for NP0136319 (4-Hydroxyretinoic acid glucuronide)

3D Structure for NP0136319 (4-Hydroxyretinoic acid glucuronide)