NP-MRD: Showing NP-Card for 2-[4-(3,4-dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyloxy]butanedioic acid (NP0250161)

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Record Information

Version

2.0

Created at

2022-09-07 12:55:15 UTC

Updated at

2022-09-07 12:55:15 UTC

NP-MRD ID

NP0250161

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[4-(3,4-dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyloxy]butanedioic acid

Description

2-[4-(3,4-Dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyloxy]butanedioic acid belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. 2-[4-(3,4-dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyloxy]butanedioic acid is found in Jungermannia exsertifolia. Based on a literature review very few articles have been published on 2-[4-(3,4-dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyloxy]butanedioic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214552D          

 31 33  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    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
   -1.4289    3.3000    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
   -0.7145    4.5375    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
   -1.4289    5.7750    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    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    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
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.7145    2.0625    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
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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    2.0625    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
  5 14  2  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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 15 27  2  0  0  0  0
 27 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
  2 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   -4.4679    2.8033    1.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959    2.3134    1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675    1.1088    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711    0.6993    0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459   -0.5150   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -1.3653   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419   -2.6792   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946   -3.5741   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3633   -3.1839   -1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3197   -4.1039   -1.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -1.8704   -1.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   -1.5336   -2.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833   -0.9534   -1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -0.9026   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466   -0.1142    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796   -0.6497   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -1.7514   -0.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679    0.0957    0.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940   -0.3960    0.0829 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5441    0.6544   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9289    0.3272   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    0.4433   -0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986   -0.1145   -2.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479   -0.6044    1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236   -0.3432    2.5071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6244   -1.1173    1.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    1.0836    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4933    1.4995    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333    2.7043    1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    3.1106    1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761    4.3215    2.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6271    3.1496    2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2097    2.0052    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6723    3.6338    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170    0.5201    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -3.0013    0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579   -4.5865   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204   -3.8234   -2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578   -0.5975   -3.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701    0.0653   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -1.8538   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125   -1.3585   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858    0.8184   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425    1.5994   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8876    0.4021   -2.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184   -2.0486    1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    1.6849    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    3.3085    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1943    4.6891    2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 30  2  0
 30 31  1  0
 30 29  1  0
 29 28  2  0
 28 27  1  0
 27 15  2  0
 15 14  1  0
 14  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  5  4  1  0
  4  3  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 23  1  0
 21 22  2  0
 19 24  1  0
 24 26  1  0
 24 25  2  0
  3  2  1  0
  4 28  1  0
 13  6  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 31 49  1  0
 29 48  1  0
 27 47  1  0
 14 41  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
  3 35  1  0
 19 42  1  6
 20 43  1  0
 20 44  1  0
 23 45  1  0
 26 46  1  0
M  END


  Mrv1652309072214552D          

 31 33  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    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
   -1.4289    3.3000    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
   -0.7145    4.5375    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
   -1.4289    5.7750    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    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    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
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.7145    2.0625    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
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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    2.0625    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
  5 14  2  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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 15 27  2  0  0  0  0
 27 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
  2 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250161

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(O)C=C2C=C(C=C(C3=CC=C(O)C(O)=C3)C2=C1)C(=O)OC(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O9/c1-10-4-14-12(8-17(10)24)5-13(22(30)31-19(21(28)29)9-20(26)27)6-15(14)11-2-3-16(23)18(25)7-11/h2-8,19,23-25H,9H2,1H3,(H,26,27)(H,28,29)

> <INCHI_KEY>
NJXQUWDWCFEPLC-UHFFFAOYSA-N

> <FORMULA>
C22H18O9

> <MOLECULAR_WEIGHT>
426.377

> <EXACT_MASS>
426.09508216

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
42.02462545226906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(3,4-dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyloxy]butanedioic acid

> <JCHEM_LOGP>
3.621085963666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.176352089583733

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2848689510086975

> <JCHEM_PKA_STRONGEST_BASIC>
-5.483907948180474

> <JCHEM_POLAR_SURFACE_AREA>
161.59

> <JCHEM_REFRACTIVITY>
107.26749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(3,4-dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyloxy]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6                                                       
CONECT   14    5   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   15   28                                                       
CONECT   28   27    4   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29    2   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Value	Source
2-[4-(3,4-Dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyloxy]butanedioate	Generator

Chemical Formula

C₂₂H₁₈O₉

Average Mass

426.3770 Da

Monoisotopic Mass

426.09508 Da

IUPAC Name

2-[4-(3,4-dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyloxy]butanedioic acid

Traditional Name

2-[4-(3,4-dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyloxy]butanedioic acid

CAS Registry Number

Not Available

SMILES

CC1=C(O)C=C2C=C(C=C(C3=CC=C(O)C(O)=C3)C2=C1)C(=O)OC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C22H18O9/c1-10-4-14-12(8-17(10)24)5-13(22(30)31-19(21(28)29)9-20(26)27)6-15(14)11-2-3-16(23)18(25)7-11/h2-8,19,23-25H,9H2,1H3,(H,26,27)(H,28,29)

InChI Key

NJXQUWDWCFEPLC-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
Jungermannia exsertifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalenecarboxylic acids and derivatives

Direct Parent

Naphthalenecarboxylic acids

Alternative Parents

Substituents

2-naphthalenecarboxylic acid
2-naphthol
Tricarboxylic acid or derivatives
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.62	ChemAxon
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.27 m³·mol⁻¹	ChemAxon
Polarizability	42.02 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

162959847

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[4-(3,4-dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyloxy]butanedioic acid (NP0250161)

MOL for NP0250161 (2-[4-(3,4-dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyloxy]butanedioic acid)

3D MOL for NP0250161 (2-[4-(3,4-dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyloxy]butanedioic acid)

3D SDF for NP0250161 (2-[4-(3,4-dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyloxy]butanedioic acid)

3D-SDF for NP0250161 (2-[4-(3,4-dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyloxy]butanedioic acid)

PDB for NP0250161 (2-[4-(3,4-dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyloxy]butanedioic acid)

3D PDB for NP0250161 (2-[4-(3,4-dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyloxy]butanedioic acid)

SMILES for NP0250161 (2-[4-(3,4-dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyloxy]butanedioic acid)

INCHI for NP0250161 (2-[4-(3,4-dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyloxy]butanedioic acid)

Structure for NP0250161 (2-[4-(3,4-dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyloxy]butanedioic acid)

3D Structure for NP0250161 (2-[4-(3,4-dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyloxy]butanedioic acid)