NP-MRD: Showing NP-Card for 2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoic acid (NP0217957)

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Record Information

Version

2.0

Created at

2022-09-05 18:27:36 UTC

Updated at

2022-09-05 18:27:36 UTC

NP-MRD ID

NP0217957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoic acid

Description

2-Hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoic acid belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. 2-Hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004251513492D          

 37 39  0  0  0  0            999 V2000
    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   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 21 31  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 13 34  1  0  0  0  0
  9 35  2  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END


  Mrv1533004251513492D          

 37 39  0  0  0  0            999 V2000
    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   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 21 31  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 13 34  1  0  0  0  0
  9 35  2  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C(C)C(C(=O)OC2=CC(C)=C(C(=O)OC3=CC(C)=C(C(O)=O)C(O)=C3)C(O)=C2)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C26H24O11/c1-11-6-14(9-16(27)19(11)24(30)31)36-25(32)20-12(2)7-15(10-17(20)28)37-26(33)21-13(3)8-18(29)22(34-4)23(21)35-5/h6-10,27-29H,1-5H3,(H,30,31)

> <INCHI_KEY>
KZBAQNKNDCEFHX-UHFFFAOYSA-N

> <FORMULA>
C26H24O11

> <MOLECULAR_WEIGHT>
512.467

> <EXACT_MASS>
512.131861593

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
51.89414568277366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoic acid

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
6.567925220999999

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.91108564151283

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8407050939302256

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3637015990515

> <JCHEM_POLAR_SURFACE_AREA>
169.05

> <JCHEM_REFRACTIVITY>
130.91269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001 -20.790   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.336 -25.410   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -10.669 -23.100   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.336 -20.790   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   35                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   34                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   32                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   25   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   21                                                       
CONECT   32   17   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   13                                                       
CONECT   35    9    3   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoate	Generator

Chemical Formula

C₂₆H₂₄O₁₁

Average Mass

512.4670 Da

Monoisotopic Mass

512.13186 Da

IUPAC Name

2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoic acid

Traditional Name

2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C)C(C(=O)OC2=CC(C)=C(C(=O)OC3=CC(C)=C(C(O)=O)C(O)=C3)C(O)=C2)=C1OC

InChI Identifier

InChI=1S/C26H24O11/c1-11-6-14(9-16(27)19(11)24(30)31)36-25(32)20-12(2)7-15(10-17(20)28)37-26(33)21-13(3)8-18(29)22(34-4)23(21)35-5/h6-10,27-29H,1-5H3,(H,30,31)

InChI Key

KZBAQNKNDCEFHX-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Ether
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
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	4.03	ALOGPS
logP	6.57	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	169.05 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	130.91 m³·mol⁻¹	ChemAxon
Polarizability	51.89 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

14408151

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoic acid (NP0217957)

MOL for NP0217957 (2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoic acid)

3D MOL for NP0217957 (2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoic acid)

3D SDF for NP0217957 (2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoic acid)

3D-SDF for NP0217957 (2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoic acid)

PDB for NP0217957 (2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoic acid)

3D PDB for NP0217957 (2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoic acid)

SMILES for NP0217957 (2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoic acid)

INCHI for NP0217957 (2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoic acid)

Structure for NP0217957 (2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoic acid)

3D Structure for NP0217957 (2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoic acid)