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Showing NP-Card for Spinatoside (NP0048801)

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Record Information
Version2.0
Created at2022-03-17 21:02:24 UTC
Updated at2022-03-17 21:02:24 UTC
NP-MRD IDNP0048801
Secondary Accession NumbersNone
Natural Product Identification
Common NameSpinatoside
DescriptionSpinatoside belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Spinatoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Spinatoside has been detected, but not quantified in, green vegetables and spinachs. This could make spinatoside a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048801 (Spinatoside)


  Mrv0541 02241209332D          

 37 40  0  0  0  0            999 V2000
   -3.1799   -1.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -1.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    2.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -0.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    0.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654    0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943    0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088   -0.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3233   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088    0.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    2.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    2.1297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0590    2.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6465    3.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    1.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840    1.4152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2964    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215    0.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839   -0.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    2.1297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8840    2.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2965    3.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215    2.1297    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
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  6  0  0  0
 27 35  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 34  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 34 37  1  6  0  0  0
M  END
Download

3D MOL for NP0048801 (Spinatoside)

Download
3D SDF for NP0048801 (Spinatoside)

  Mrv0541 02241209332D          

 37 40  0  0  0  0            999 V2000
   -3.1799   -1.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -1.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    2.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -0.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    0.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654    0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943    0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088   -0.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3233   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088    0.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    2.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    2.1297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0590    2.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6465    3.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    1.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840    1.4152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2964    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215    0.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839   -0.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    2.1297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8840    2.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2965    3.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1215    2.1297    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
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  6  0  0  0
 27 35  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 34  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 34 37  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0048801

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C2=C(OC(C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=C3)=C(OC)C2=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O14/c1-33-19-9(25)6-11-12(13(19)26)14(27)20(34-2)18(35-11)7-3-4-10(8(24)5-7)36-23-17(30)15(28)16(29)21(37-23)22(31)32/h3-6,15-17,21,23-26,28-30H,1-2H3,(H,31,32)/t15-,16-,17+,21-,23+/m0/s1

> <INCHI_KEY>
YIDAQAJEKNRLJS-QJAHINBCSA-N

> <FORMULA>
C23H22O14

> <MOLECULAR_WEIGHT>
522.4124

> <EXACT_MASS>
522.100955412

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
48.93629258337124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
0.16366203233333312

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.96505547066956

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.972228369927507

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279752815907

> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999998

> <JCHEM_REFRACTIVITY>
120.08839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048801 (Spinatoside)
Download
PDB for NP0048801 (Spinatoside)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -5.936  -2.955   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.936  -1.415   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.602  -0.645   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.268  -1.415   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.268  -2.955   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.733   5.515   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.733   3.975   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.601   3.205   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.601   1.665   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.733   0.895   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.066   1.665   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.066   3.205   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.733  -0.645   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.601  -1.415   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.935  -0.645   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.935   0.895   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.268   1.665   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.602   0.895   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.936   1.665   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.269   0.895   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.269  -0.645   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.603  -1.415   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.937  -0.645   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.603   1.665   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.400   3.975   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.940   3.975   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.710   5.309   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.940   6.643   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.710   2.642   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.250   2.642   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.020   1.308   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.560   1.308   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.250  -0.026   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.020   3.975   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.250   5.309   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.020   6.643   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.560   3.975   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    7   11   25                                                  
CONECT   13   14                                                            
CONECT   14   13   15                                                       
CONECT   15    4   14   16                                                  
CONECT   16    9   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18    3   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21    2   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   20                                                            
CONECT   25   12   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30   35   37                                                  
CONECT   35   27   34   36                                                  
CONECT   36   35                                                            
CONECT   37   34                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

Download
3D PDB for NP0048801 (Spinatoside)
Download
SMILES for NP0048801 (Spinatoside)
COC1=C(O)C2=C(OC(C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=C3)=C(OC)C2=O)C=C1O
Download
INCHI for NP0048801 (Spinatoside)
InChI=1S/C23H22O14/c1-33-19-9(25)6-11-12(13(19)26)14(27)20(34-2)18(35-11)7-3-4-10(8(24)5-7)36-23-17(30)15(28)16(29)21(37-23)22(31)32/h3-6,15-17,21,23-26,28-30H,1-2H3,(H,31,32)/t15-,16-,17+,21-,23+/m0/s1
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View in JSmol
Synonyms
ValueSource
Axillarin 4'-glucuronideHMDB
(2S,3S,4S,5R,6S)-6-[4-(5,7-Dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylateGenerator
Chemical FormulaC23H22O14
Average Mass522.4124 Da
Monoisotopic Mass522.10096 Da
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry Number65039-74-9
SMILES
COC1=C(O)C2=C(OC(C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=C3)=C(OC)C2=O)C=C1O
InChI Identifier
InChI=1S/C23H22O14/c1-33-19-9(25)6-11-12(13(19)26)14(27)20(34-2)18(35-11)7-3-4-10(8(24)5-7)36-23-17(30)15(28)16(29)21(37-23)22(31)32/h3-6,15-17,21,23-26,28-30H,1-2H3,(H,31,32)/t15-,16-,17+,21-,23+/m0/s1
InChI KeyYIDAQAJEKNRLJS-QJAHINBCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Spinacia oleraceaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid O-glucuronides  
Alternative Parents
Substituents
  • Flavonoid-4p-o-glucuronide
    • 

  • 3-methoxyflavonoid-skeleton
    • 

  • 6-methoxyflavonoid-skeleton
    • 

  • Hydroxyflavonoid
    • 

  • Flavone
    • 

  • 7-hydroxyflavonoid
    • 

  • 3'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • Phenolic glycoside
    • 

  • 1-o-glucuronide
    • 

  • O-glucuronide
    • 

  • 3-methoxychromone
    • 

  • Glucuronic acid or derivatives
    • 

  • Hexose monosaccharide
    • 

  • Glycosyl compound
    • 

  • Chromone
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Anisole
    • 

  • Phenol ether
    • 

  • Phenoxy compound
    • 

  • Phenol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • Beta-hydroxy acid
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Hydroxy acid
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Ether
    • 

  • Acetal
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • 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
logP1.48ALOGPS
logP0.16ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)2.97ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area221.9 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity120.09 m³·mol⁻¹ChemAxon
Polarizability48.94 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0037457  
DrugBank IDNot Available
Phenol Explorer Compound ID365  
FoodDB IDFDB016519  
KNApSAcK IDC00005656  
Chemspider ID10306188  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21722022  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available