NP-MRD: Showing NP-Card for 6-[(3-formyl-2,4-dihydroxy-6-methylbenzoyloxy)methyl]-2,4-dihydroxy-3-methylbenzoic acid (NP0240818)

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Record Information

Version

2.0

Created at

2022-09-07 00:43:56 UTC

Updated at

2022-09-07 00:43:56 UTC

NP-MRD ID

NP0240818

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(3-formyl-2,4-dihydroxy-6-methylbenzoyloxy)methyl]-2,4-dihydroxy-3-methylbenzoic acid

Description

6-[(3-Formyl-2,4-dihydroxy-6-methylbenzoyloxy)methyl]-2,4-dihydroxy-3-methylbenzoic acid belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. 6-[(3-formyl-2,4-dihydroxy-6-methylbenzoyloxy)methyl]-2,4-dihydroxy-3-methylbenzoic acid is found in Flavoparmelia haysomii, Gowardia nigricans and Lepraria eburnea. 6-[(3-Formyl-2,4-dihydroxy-6-methylbenzoyloxy)methyl]-2,4-dihydroxy-3-methylbenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171518042D          

 27 28  0  0  0  0            999 V2000
    2.8579   -1.6500    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   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
    1.4289   -4.1250    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  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
    0.7145   -1.2375    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
    0.0000    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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    2.1434    1.2375    0.0000 O   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
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  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
 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
   -1.6613   -1.3860    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972   -0.6787    0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226   -1.1727    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2922   -0.5461    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5267   -1.0607    1.2769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    0.5729    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305    1.2689   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5380    0.8371    0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793    1.0919   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0277    2.2211   -1.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984    0.4709   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067    0.9445   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264    1.9787   -1.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    0.3155   -0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789    0.9562   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    0.2823   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779   -0.8497    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2502   -1.5196    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -2.6634    1.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555   -1.0343    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296   -1.7203    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865    0.1388   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218    0.5423   -0.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316    0.7977   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    2.0006   -1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501    2.4756   -1.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    2.6842   -1.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -1.7598    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -0.7434    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -2.2781    1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657   -2.0615    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5665   -1.8931    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4006    2.1544   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105    2.7164   -1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985    2.0062   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    1.0081   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787   -1.3091    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729   -3.1168    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7116   -2.7959    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722   -1.2324    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9080   -1.5660    1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0833    1.2686   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    2.6548   -2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 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
 24 25  1  0
 25 27  1  0
 25 26  2  0
 11  2  1  0
 24 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
 10 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 19 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 23 42  1  0
 27 43  1  0
M  END


  Mrv1533004171518042D          

 27 28  0  0  0  0            999 V2000
    2.8579   -1.6500    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   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
    1.4289   -4.1250    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  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
    0.7145   -1.2375    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
    0.0000    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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    2.1434    1.2375    0.0000 O   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
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  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
 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240818

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(O)=C(C=O)C(O)=C1C(=O)OCC1=CC(O)=C(C)C(O)=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O9/c1-7-3-12(21)10(5-19)16(23)13(7)18(26)27-6-9-4-11(20)8(2)15(22)14(9)17(24)25/h3-5,20-23H,6H2,1-2H3,(H,24,25)

> <INCHI_KEY>
AUHQGXIVPHNDEE-UHFFFAOYSA-N

> <FORMULA>
C18H16O9

> <MOLECULAR_WEIGHT>
376.317

> <EXACT_MASS>
376.079432095

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.89508564839514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(3-formyl-2,4-dihydroxy-6-methylbenzoyloxy)methyl]-2,4-dihydroxy-3-methylbenzoic acid

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
5.483862642

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.708726520438245

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7453980290453135

> <JCHEM_PKA_STRONGEST_BASIC>
-4.027748703884694

> <JCHEM_POLAR_SURFACE_AREA>
161.59

> <JCHEM_REFRACTIVITY>
94.54209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(3-formyl-2,4-dihydroxy-6-methylbenzoyloxy)methyl]-2,4-dihydroxy-3-methylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       5.335  -3.080   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       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    2   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   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   25                                                  
CONECT   25   24   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
6-[(3-Formyl-2,4-dihydroxy-6-methylbenzoyloxy)methyl]-2,4-dihydroxy-3-methylbenzoate	Generator
Alectorialate	Generator

Chemical Formula

C₁₈H₁₆O₉

Average Mass

376.3170 Da

Monoisotopic Mass

376.07943 Da

IUPAC Name

6-[(3-formyl-2,4-dihydroxy-6-methylbenzoyloxy)methyl]-2,4-dihydroxy-3-methylbenzoic acid

Traditional Name

6-[(3-formyl-2,4-dihydroxy-6-methylbenzoyloxy)methyl]-2,4-dihydroxy-3-methylbenzoic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C(C=O)C(O)=C1C(=O)OCC1=CC(O)=C(C)C(O)=C1C(O)=O

InChI Identifier

InChI=1S/C18H16O9/c1-7-3-12(21)10(5-19)16(23)13(7)18(26)27-6-9-4-11(20)8(2)15(22)14(9)17(24)25/h3-5,20-23H,6H2,1-2H3,(H,24,25)

InChI Key

AUHQGXIVPHNDEE-UHFFFAOYSA-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
Flavoparmelia haysomii	LOTUS Database	35616633
Gowardia nigricans	LOTUS Database	35616633
Lepraria eburnea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

p-Hydroxybenzoic acid alkyl esters

Alternative Parents

Substituents

P-hydroxybenzoic acid alkyl ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzyloxycarbonyl
Hydroxybenzoic acid
Salicylic acid
Salicylic acid or derivatives
Benzoic acid
Hydroxybenzaldehyde
Benzaldehyde
Benzoyl
M-cresol
O-cresol
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aryl-aldehyde
Toluene
Phenol
Vinylogous acid
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Aldehyde
Organooxygen compound
Organic oxygen compound
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
logP	2.13	ALOGPS
logP	5.48	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	2.75	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	94.54 m³·mol⁻¹	ChemAxon
Polarizability	35.9 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

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

21678673

PDB ID

Not Available

ChEBI ID

144186

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[(3-formyl-2,4-dihydroxy-6-methylbenzoyloxy)methyl]-2,4-dihydroxy-3-methylbenzoic acid (NP0240818)

MOL for NP0240818 (6-[(3-formyl-2,4-dihydroxy-6-methylbenzoyloxy)methyl]-2,4-dihydroxy-3-methylbenzoic acid)

3D MOL for NP0240818 (6-[(3-formyl-2,4-dihydroxy-6-methylbenzoyloxy)methyl]-2,4-dihydroxy-3-methylbenzoic acid)

3D SDF for NP0240818 (6-[(3-formyl-2,4-dihydroxy-6-methylbenzoyloxy)methyl]-2,4-dihydroxy-3-methylbenzoic acid)

3D-SDF for NP0240818 (6-[(3-formyl-2,4-dihydroxy-6-methylbenzoyloxy)methyl]-2,4-dihydroxy-3-methylbenzoic acid)

PDB for NP0240818 (6-[(3-formyl-2,4-dihydroxy-6-methylbenzoyloxy)methyl]-2,4-dihydroxy-3-methylbenzoic acid)

3D PDB for NP0240818 (6-[(3-formyl-2,4-dihydroxy-6-methylbenzoyloxy)methyl]-2,4-dihydroxy-3-methylbenzoic acid)

SMILES for NP0240818 (6-[(3-formyl-2,4-dihydroxy-6-methylbenzoyloxy)methyl]-2,4-dihydroxy-3-methylbenzoic acid)

INCHI for NP0240818 (6-[(3-formyl-2,4-dihydroxy-6-methylbenzoyloxy)methyl]-2,4-dihydroxy-3-methylbenzoic acid)

Structure for NP0240818 (6-[(3-formyl-2,4-dihydroxy-6-methylbenzoyloxy)methyl]-2,4-dihydroxy-3-methylbenzoic acid)

3D Structure for NP0240818 (6-[(3-formyl-2,4-dihydroxy-6-methylbenzoyloxy)methyl]-2,4-dihydroxy-3-methylbenzoic acid)