NP-MRD: Showing NP-Card for 5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaene-4-carboxylic acid (NP0329358)

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Record Information

Version

2.0

Created at

2022-09-12 13:40:11 UTC

Updated at

2022-09-12 13:40:11 UTC

NP-MRD ID

NP0329358

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaene-4-carboxylic acid

Description

Norperistictic acid, also known as norperistictate, belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton. Based on a literature review very few articles have been published on Norperistictic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122215402D          

 28 31  0  0  0  0            999 V2000
    7.8698   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4270   -0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8085    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7473    1.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746    1.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804    2.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346   -1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211   -1.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574   -1.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922   -2.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374   -1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596   -0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398    0.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366    0.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    1.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116    0.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856   -0.1187    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
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 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  2  0  0  0  0
 16 17  1  0  0  0  0
 16 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
 21 22  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END

     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
    3.7869   -2.4624    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136   -1.0669    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640    0.0142    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167    1.3348    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742    2.2965    0.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    1.6051    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606    2.9724    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227    3.9687    0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    3.2758    0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.5605    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -0.7463    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -1.9607   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -2.9627    0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -2.0313   -0.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -1.1266   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716   -1.7330   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462   -3.1684   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -1.0283   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849   -1.6321   -0.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    0.3024   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022    0.8958    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105    0.2093   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398    0.9805    0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808    2.2901    0.4951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0027    2.5494    1.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889    2.4433    0.5222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135    1.2592    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7570    1.0596    0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -3.0124    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086   -3.0178   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -2.3246   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2426   -0.2021    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023    3.2552    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259    3.8442   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324   -3.5439   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893   -3.7587   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -3.2800   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958   -2.5858   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    3.0141   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    3.5131    1.8971 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  9  1  0
  7  8  2  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 27  1  0
 27 28  2  0
 27 26  1  0
 26 24  1  0
 24 25  1  0
 24 21  1  0
 21 22  2  0
 22 23  1  0
 11  2  1  0
 22 15  1  0
 23 10  1  0
 21 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
  9 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 24 39  1  6
 25 40  1  0
M  END


  Mrv1652309122215402D          

 28 31  0  0  0  0            999 V2000
    7.8698   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4270   -0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8085    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7473    1.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746    1.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4804    2.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028   -0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346   -1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211   -1.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574   -1.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922   -2.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374   -1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596   -0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398    0.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366    0.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    1.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116    0.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856   -0.1187    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
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 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  2  0  0  0  0
 16 17  1  0  0  0  0
 16 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
 21 22  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0329358

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(O)=C(C(O)=O)C2=C1C(=O)OC1=C(C)C(O)=C3C(=O)OC(O)C3=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C18H12O10/c1-4-3-6(19)8(15(21)22)13-7(4)16(23)27-12-5(2)11(20)9-10(14(12)26-13)18(25)28-17(9)24/h3,18-20,25H,1-2H3,(H,21,22)

> <INCHI_KEY>
YGHQAMXBZNTFBI-UHFFFAOYSA-N

> <FORMULA>
C18H12O10

> <MOLECULAR_WEIGHT>
388.284

> <EXACT_MASS>
388.043046586

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.874290847812745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0^{3,8}.0^{14,18}]octadeca-1(18),3,5,7,11,13-hexaene-4-carboxylic acid

> <JCHEM_LOGP>
3.5294979626666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.59274329247284

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3243065348098733

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8458507185992414

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
90.95389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0^{3,8}.0^{14,18}]octadeca-1(18),3,5,7,11,13-hexaene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      14.690  -1.905   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.864  -0.605   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.576   0.760   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.750   2.060   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.462   3.425   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.211   1.994   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.385   3.293   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.846   3.227   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      12.097   4.658   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.499   0.628   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.325  -0.671   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.825  -2.128   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.919  -3.211   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      10.374  -2.644   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.065  -1.832   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.831  -2.753   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.012  -4.283   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.416  -2.145   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.182  -3.066   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.236  -0.616   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.470   0.305   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.885  -0.303   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.968   0.792   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.975   1.764   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.864   3.021   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.435   1.744   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.978   0.273   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.520  -0.222   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   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11   23                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   27                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   15   23                                                  
CONECT   23   22   10                                                       
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   20   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Value	Source
Norperistictate	Generator

Chemical Formula

C₁₈H₁₂O₁₀

Average Mass

388.2840 Da

Monoisotopic Mass

388.04305 Da

IUPAC Name

5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0^{3,8}.0^{14,18}]octadeca-1(18),3,5,7,11,13-hexaene-4-carboxylic acid

Traditional Name

5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0^{3,8}.0^{14,18}]octadeca-1(18),3,5,7,11,13-hexaene-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C(C(O)=O)C2=C1C(=O)OC1=C(C)C(O)=C3C(=O)OC(O)C3=C1O2

InChI Identifier

InChI=1S/C18H12O10/c1-4-3-6(19)8(15(21)22)13-7(4)16(23)27-12-5(2)11(20)9-10(14(12)26-13)18(25)28-17(9)24/h3,18-20,25H,1-2H3,(H,21,22)

InChI Key

YGHQAMXBZNTFBI-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 m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

m-Phthalate esters

Alternative Parents

Substituents

Meta-phthalic acid ester
Meta_phthalic_acid
Diaryl ether
Benzofuranone
Hydroxybenzoic acid
Isobenzofuranone
Phthalide
Salicylic acid or derivatives
Isocoumaran
1,4-dioxepine
1-hydroxy-2-unsubstituted benzenoid
Dioxepine
Phenol
Vinylogous acid
Lactone
Hemiacetal
Carboxylic acid ester
Carboxylic acid derivative
Ether
Carboxylic acid
Oxacycle
Polyol
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.53	ChemAxon
pKa (Strongest Acidic)	2.32	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90.95 m³·mol⁻¹	ChemAxon
Polarizability	34.87 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

78435482

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101249643

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaene-4-carboxylic acid (NP0329358)

MOL for NP0329358 (5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaene-4-carboxylic acid)

3D MOL for NP0329358 (5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaene-4-carboxylic acid)

3D SDF for NP0329358 (5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaene-4-carboxylic acid)

3D-SDF for NP0329358 (5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaene-4-carboxylic acid)

PDB for NP0329358 (5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaene-4-carboxylic acid)

3D PDB for NP0329358 (5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaene-4-carboxylic acid)

SMILES for NP0329358 (5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaene-4-carboxylic acid)

INCHI for NP0329358 (5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaene-4-carboxylic acid)

Structure for NP0329358 (5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaene-4-carboxylic acid)

3D Structure for NP0329358 (5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(18),3(8),4,6,11,13-hexaene-4-carboxylic acid)