NP-MRD: Showing NP-Card for (4as,8s,8as)-4a-hydroperoxy-8-[(2s)-1-hydroxypropan-2-yl]-5-methylidene-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid (NP0240593)

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Record Information

Version

2.0

Created at

2022-09-07 00:27:15 UTC

Updated at

2022-09-07 00:27:15 UTC

NP-MRD ID

NP0240593

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4as,8s,8as)-4a-hydroperoxy-8-[(2s)-1-hydroxypropan-2-yl]-5-methylidene-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid

Description

(4AS,8S,8aS)-4a-hydroperoxy-8-[(2S)-1-hydroxypropan-2-yl]-5-methylidene-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (4as,8s,8as)-4a-hydroperoxy-8-[(2s)-1-hydroxypropan-2-yl]-5-methylidene-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid is found in Heterotheca subaxillaris. Based on a literature review very few articles have been published on (4aS,8S,8aS)-4a-hydroperoxy-8-[(2S)-1-hydroxypropan-2-yl]-5-methylidene-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.0325   -3.2431   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721   -2.2571   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -2.4714    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -1.2059   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -0.1181    0.7491 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0242    1.0982    0.6011 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0329    1.7044   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4638    0.9516    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533    0.1763    0.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    0.1047    0.7628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7183    1.4226    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871    1.6211   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364    2.9555   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    3.8844   -0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4501    3.2035   -1.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728    0.5133   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483   -0.6168   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -0.9894    0.2418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1690   -1.2943    1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677   -2.1426    0.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503   -4.1657   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251   -3.2690   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581   -2.4064    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820   -3.3733   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -1.1126   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -1.3837   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661   -0.5333    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601    1.9364    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    2.8080   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106    1.4483   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    1.3549   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393    0.6402    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865    1.9955    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -0.3933    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    0.1596    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    2.3113    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532    3.9952   -1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    0.7916   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451    0.2166    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930   -0.1406   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5338   -1.4443   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460   -2.7324    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  1  0
  8  9  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 18  1  0
 18 17  1  0
 17 16  1  0
 16 12  1  0
 12 11  2  0
 11 10  1  0
 12 13  1  0
 13 15  1  0
 13 14  2  0
 18 19  1  1
 19 20  1  0
 10  5  1  0
 10 18  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
  6 28  1  1
  8 32  1  0
  8 33  1  0
  9 34  1  0
  5 27  1  1
  4 25  1  0
  4 26  1  0
  3 23  1  0
  3 24  1  0
  1 21  1  0
  1 22  1  0
 17 40  1  0
 17 41  1  0
 16 38  1  0
 16 39  1  0
 11 36  1  0
 10 35  1  1
 15 37  1  0
 20 42  1  0
M  END


  Mrv1652309072202272D          

 20 21  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240593

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CO)[C@@H]1CCC(=C)[C@@]2(CCC(=C[C@H]12)C(O)=O)OO

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O5/c1-9(8-16)12-4-3-10(2)15(20-19)6-5-11(14(17)18)7-13(12)15/h7,9,12-13,16,19H,2-6,8H2,1H3,(H,17,18)/t9-,12+,13-,15-/m1/s1

> <INCHI_KEY>
JWFLGYJNJISLIE-MSELDCQNSA-N

> <FORMULA>
C15H22O5

> <MOLECULAR_WEIGHT>
282.336

> <EXACT_MASS>
282.146723808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.25625392335637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aS,8S,8aS)-4a-hydroperoxy-8-[(2S)-1-hydroxypropan-2-yl]-5-methylidene-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid

> <JCHEM_LOGP>
1.7072384226666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.694053889227368

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5776917836954025

> <JCHEM_PKA_STRONGEST_BASIC>
-1.596385919297438

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
73.8961

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,8S,8aS)-4a-hydroperoxy-8-[(2S)-1-hydroxypropan-2-yl]-5-methylidene-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic 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       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    2   10   19                                             
CONECT   19   18   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

View in JSmol

Synonyms

Value	Source
(4AS,8S,8as)-4a-hydroperoxy-8-[(2S)-1-hydroxypropan-2-yl]-5-methylidene-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylate	Generator

Chemical Formula

C₁₅H₂₂O₅

Average Mass

282.3360 Da

Monoisotopic Mass

282.14672 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](CO)[C@@H]1CCC(=C)[C@@]2(CCC(=C[C@H]12)C(O)=O)OO

InChI Identifier

InChI=1S/C15H22O5/c1-9(8-16)12-4-3-10(2)15(20-19)6-5-11(14(17)18)7-13(12)15/h7,9,12-13,16,19H,2-6,8H2,1H3,(H,17,18)/t9-,12+,13-,15-/m1/s1

InChI Key

JWFLGYJNJISLIE-MSELDCQNSA-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
Heterotheca subaxillaris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Cadinane sesquiterpenoid
Sesquiterpenoid
Hydroperoxide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Peroxol
Alkyl hydroperoxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Primary alcohol
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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

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

163189139

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4as,8s,8as)-4a-hydroperoxy-8-[(2s)-1-hydroxypropan-2-yl]-5-methylidene-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid (NP0240593)

MOL for NP0240593 ((4as,8s,8as)-4a-hydroperoxy-8-[(2s)-1-hydroxypropan-2-yl]-5-methylidene-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid)

3D MOL for NP0240593 ((4as,8s,8as)-4a-hydroperoxy-8-[(2s)-1-hydroxypropan-2-yl]-5-methylidene-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid)

3D SDF for NP0240593 ((4as,8s,8as)-4a-hydroperoxy-8-[(2s)-1-hydroxypropan-2-yl]-5-methylidene-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid)

3D-SDF for NP0240593 ((4as,8s,8as)-4a-hydroperoxy-8-[(2s)-1-hydroxypropan-2-yl]-5-methylidene-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid)

PDB for NP0240593 ((4as,8s,8as)-4a-hydroperoxy-8-[(2s)-1-hydroxypropan-2-yl]-5-methylidene-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid)

3D PDB for NP0240593 ((4as,8s,8as)-4a-hydroperoxy-8-[(2s)-1-hydroxypropan-2-yl]-5-methylidene-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid)

SMILES for NP0240593 ((4as,8s,8as)-4a-hydroperoxy-8-[(2s)-1-hydroxypropan-2-yl]-5-methylidene-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid)

INCHI for NP0240593 ((4as,8s,8as)-4a-hydroperoxy-8-[(2s)-1-hydroxypropan-2-yl]-5-methylidene-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid)

Structure for NP0240593 ((4as,8s,8as)-4a-hydroperoxy-8-[(2s)-1-hydroxypropan-2-yl]-5-methylidene-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid)

3D Structure for NP0240593 ((4as,8s,8as)-4a-hydroperoxy-8-[(2s)-1-hydroxypropan-2-yl]-5-methylidene-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylic acid)