NP-MRD: Showing NP-Card for Barbatic acid (NP0070937)

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Record Information

Version

2.0

Created at

2022-04-28 16:21:01 UTC

Updated at

2022-04-28 16:21:01 UTC

NP-MRD ID

NP0070937

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Barbatic acid

Description

2-Hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyloxy)-3,6-dimethylbenzoic acid belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Barbatic acid is found in Alectoria ochroleuca, Cladonia amaurocraea, Cladonia cristatella, Cladonia didyma, Cladonia rangiferina , Cladonia rigida, Dolichousnea longissima, Pseudocyphellaria norvegica, Usnea articulata and Usnea baileyi. 2-Hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyloxy)-3,6-dimethylbenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161501502D          

 26 27  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   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
    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
    2.1434   -3.7125    0.0000 C   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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   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
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    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
    2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 O   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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   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
    0.0000   -2.4750    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
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    5.5527    2.9394   -2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141    2.9493   -0.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    2.3059   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691    1.6875   -1.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610    1.0477   -1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    0.3920   -2.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    1.0247    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322    0.3479    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841    0.3412    1.6154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5364   -0.2847   -0.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151   -0.9053   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322   -0.2842   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1243   -0.9113    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4100   -0.1387    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798   -2.2236    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448   -2.8561    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4572   -2.2212    0.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4332   -4.1767    1.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774   -2.9068    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607   -4.2087    0.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953   -2.2128    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175   -2.9422    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    1.6472    1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    1.6196    2.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349    2.2881    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    2.9480    1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6062    1.9050   -2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5438    3.4346   -2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428    3.5230   -2.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437    1.7060   -2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983    0.8536   -2.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -0.6999   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580    0.4966   -3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794    0.7476   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8795   -0.0520    1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577    0.8788   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1290   -0.5617   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5726   -4.4336    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278   -4.8512    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -2.6892   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   -2.8145    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413   -4.0416    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279    2.0523    3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    3.6142    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    2.1593    2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    3.5064    2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 18  1  0
 16 17  2  0
 15 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
  7 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25  3  1  0
 21 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 18 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 26 44  1  0
 26 45  1  0
 26 46  1  0
M  END


  Mrv1533004161501502D          

 26 27  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   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
    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
    2.1434   -3.7125    0.0000 C   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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   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
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    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
    2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 O   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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   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
    0.0000   -2.4750    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
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070937

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C)=C(C(=O)OC2=CC(C)=C(C(O)=O)C(O)=C2C)C(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O7/c1-8-7-13(11(4)16(20)14(8)18(22)23)26-19(24)15-9(2)6-12(25-5)10(3)17(15)21/h6-7,20-21H,1-5H3,(H,22,23)

> <INCHI_KEY>
NMKBRSYSHBPUPY-UHFFFAOYSA-N

> <FORMULA>
C19H20O7

> <MOLECULAR_WEIGHT>
360.362

> <EXACT_MASS>
360.120902984

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.39856470632519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyloxy)-3,6-dimethylbenzoic acid

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
5.881147785

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.131827515121929

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.843391038223881

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0355239483157215

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
95.70689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyloxy)-3,6-dimethylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+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  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   23                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   11   22                                                  
CONECT   22   21                                                            
CONECT   23    7   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    3   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

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Synonyms

Value	Source
2-Hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyloxy)-3,6-dimethylbenzoate	Generator
Barbatate	Generator

Chemical Formula

C₁₉H₂₀O₇

Average Mass

360.3620 Da

Monoisotopic Mass

360.12090 Da

IUPAC Name

2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyloxy)-3,6-dimethylbenzoic acid

Traditional Name

2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyloxy)-3,6-dimethylbenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(C)=C(C(=O)OC2=CC(C)=C(C(O)=O)C(O)=C2C)C(O)=C1C

InChI Identifier

InChI=1S/C19H20O7/c1-8-7-13(11(4)16(20)14(8)18(22)23)26-19(24)15-9(2)6-12(25-5)10(3)17(15)21/h6-7,20-21H,1-5H3,(H,22,23)

InChI Key

NMKBRSYSHBPUPY-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, 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

Species Name	Source	Reference
Alectoria ochroleuca	-	KNApSAcK
Cladonia amaurocraea	LOTUS Database	35616633
Cladonia cristatella	LOTUS Database	35616633
Cladonia didyma	LOTUS Database	35616633
Cladonia rangiferina	Fungi	KNApSAcK
Cladonia rigida	LOTUS Database	35616633
Dolichousnea longissima	LOTUS Database	35616633
Pseudocyphellaria norvegica	LOTUS Database	35616633
Usnea articulata	LOTUS Database	35616633
Usnea baileyi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
O-hydroxybenzoic acid ester
P-methoxybenzoic acid or derivatives
Benzoate ester
Hydroxybenzoic acid
Methoxyphenol
Phenol ester
Salicylic acid or derivatives
Salicylic acid
P-xylenol
Xylenol
Benzoic acid or derivatives
Benzoic acid
Anisole
Methoxybenzene
P-xylene
Xylene
M-cresol
Phenoxy compound
O-cresol
Benzoyl
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Vinylogous acid
Carboxylic acid ester
Carboxylic acid
Ether
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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	3.48	ALOGPS
logP	5.88	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.71 m³·mol⁻¹	ChemAxon
Polarizability	37.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

167666

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Barbatic acid (NP0070937)

MOL for NP0070937 (Barbatic acid)

3D MOL for NP0070937 (Barbatic acid)

3D SDF for NP0070937 (Barbatic acid)

3D-SDF for NP0070937 (Barbatic acid)

PDB for NP0070937 (Barbatic acid)

3D PDB for NP0070937 (Barbatic acid)

SMILES for NP0070937 (Barbatic acid)

INCHI for NP0070937 (Barbatic acid)

Structure for NP0070937 (Barbatic acid)

3D Structure for NP0070937 (Barbatic acid)