NP-MRD: Showing NP-Card for 4-Galloylquinic acid (NP0137875)

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Record Information

Version

2.0

Created at

2022-05-31 16:37:21 UTC

Updated at

2022-05-31 16:37:21 UTC

NP-MRD ID

NP0137875

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-Galloylquinic acid

Description

4-O-Galloylquinic acid, also known as 4-O-galloylquinate, belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1. 4-Galloylquinic acid is found in Geranium thunbergii, Macaranga tanarius, Paeonia lactiflora, Phyllanthus amarus and Quercus salicina. Based on a literature review very few articles have been published on 4-O-Galloylquinic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218372D          

 27 28  0  0  1  0            999 V2000
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -3.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -4.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -5.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  1  0  0  0
  8 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 16 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END

     RDKit          3D

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.8658   -0.2934   -1.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787   -0.0687   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    0.1267    0.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    0.0723    0.2085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7268   -1.0637    0.9034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9413   -2.2021    0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008   -1.2742    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754   -0.0157    0.1213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0564   -0.1164    0.8652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957    0.1210   -1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4786    0.2373   -2.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6393    0.1258   -1.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2052    1.2324    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468    1.3396    0.4688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2132    2.0372    1.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -0.0229   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866    0.2293    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5217    0.2802    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    0.5280    2.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4197    0.0771    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7661    0.1306    0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677   -0.1719   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605   -0.3736   -2.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -0.2235   -1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298   -0.1432   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -0.8866    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9684   -2.4879   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -1.7853   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485   -1.9883    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4774   -0.9935    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3639    0.4631   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821    2.0963    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813    1.4515    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859    2.0209   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    1.4791    2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572    0.3840    1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457    0.6773    3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4598   -0.0145   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5570   -0.5588   -2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   -0.4256   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  1
  8 13  1  0
 13 14  1  0
 14 15  1  0
 14  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
  8 10  1  0
 10 12  1  0
 10 11  2  0
  4  5  1  0
 24 16  1  0
  5 26  1  1
  6 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  6
 15 35  1  0
  4 25  1  6
 17 36  1  0
 19 37  1  0
 21 38  1  0
 23 39  1  0
 24 40  1  0
 12 31  1  0
M  END


  Mrv1652305312218372D          

 27 28  0  0  1  0            999 V2000
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -3.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -4.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -5.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  1  0  0  0
  8 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 16 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0137875

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O)CC(O)(C[C@@]([H])(O)C1([H])OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)19)12(20)24-11-8(17)3-14(23,13(21)22)4-9(11)18/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11?,14?/m1/s1

> <INCHI_KEY>
OGYBSNRRBNHPNK-LPSXRXAPSA-N

> <FORMULA>
C14H16O10

> <MOLECULAR_WEIGHT>
344.272

> <EXACT_MASS>
344.074346715

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.804564094300652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5R)-1,3,5-trihydroxy-4-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid

> <JCHEM_LOGP>
-1.1106859490000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.103330605535177

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9191622000761965

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2461736299905244

> <JCHEM_POLAR_SURFACE_AREA>
184.98

> <JCHEM_REFRACTIVITY>
75.4699

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5R)-1,3,5-trihydroxy-4-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.518  -6.663   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       0.000  -6.160   0.000  0.00  0.00           H+0
HETATM   10  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       2.667  -6.160   0.000  0.00  0.00           H+0
HETATM   13  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.528  -8.377   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.044  -8.645   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.538  -9.557   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   11                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   25                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8    2   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   16                                                       
CONECT   25    5   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Value	Source
4-O-Galloylquinate	Generator

Chemical Formula

C₁₄H₁₆O₁₀

Average Mass

344.2720 Da

Monoisotopic Mass

344.07435 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

110170-37-1

SMILES

[H][C@@]1(O)CC(O)(C[C@@]([H])(O)C1([H])OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O

InChI Identifier

InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)19)12(20)24-11-8(17)3-14(23,13(21)22)4-9(11)18/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11?,14?/m1/s1

InChI Key

OGYBSNRRBNHPNK-LPSXRXAPSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Geranium thunbergii	LOTUS Database	35616633
Macaranga tanarius	LOTUS Database	35616633
Paeonia lactiflora	LOTUS Database	35616633
Phyllanthus amarus	LOTUS Database	35616633
Quercus salicina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Quinic acids and derivatives

Alternative Parents

Substituents

Galloyl ester
Quinic acid
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexanol
Phenol
Alpha-hydroxy acid
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Hydroxy acid
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Polyol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

417242

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

475263

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 4-Galloylquinic acid (NP0137875)

MOL for NP0137875 (4-Galloylquinic acid)

3D MOL for NP0137875 (4-Galloylquinic acid)

3D SDF for NP0137875 (4-Galloylquinic acid)

3D-SDF for NP0137875 (4-Galloylquinic acid)

PDB for NP0137875 (4-Galloylquinic acid)

3D PDB for NP0137875 (4-Galloylquinic acid)

SMILES for NP0137875 (4-Galloylquinic acid)

INCHI for NP0137875 (4-Galloylquinic acid)

Structure for NP0137875 (4-Galloylquinic acid)

3D Structure for NP0137875 (4-Galloylquinic acid)