NP-MRD: Showing NP-Card for 1‐methyl‐naphthalene‐2,6‐dicarboxylic acid (NP0008041)

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Record Information

Version

2.0

Created at

2020-12-09 05:40:11 UTC

Updated at

2021-07-15 16:59:16 UTC

NP-MRD ID

NP0008041

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1‐methyl‐naphthalene‐2,6‐dicarboxylic acid

Provided By

NPAtlas

Description

SCHEMBL2749203 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. 1‐methyl‐naphthalene‐2,6‐dicarboxylic acid is found in Unknown-fungus sterilia. Based on a literature review very few articles have been published on SCHEMBL2749203.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106063D          

 27 28  0  0  0  0            999 V2000
   -2.1711   -1.7908    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -0.5360   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572    0.6550   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124    0.6918   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2810   -0.3448   -0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    1.9038   -0.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995    1.8704   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325    1.8811   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838    0.6883   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    0.6956   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -0.4412   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785   -0.3609   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620   -1.3970   -0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7963    0.8613   -0.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -1.6597    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -1.6675    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510   -0.5338   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731   -2.6975    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -1.7292    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233   -1.9211   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323    2.5364    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784    2.7969   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    2.8024   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    1.6825   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    1.2248    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767   -2.5798    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470   -2.6310    0.1838 H   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  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 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
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  2  1  0  0  0  0
 17  9  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END


  Mrv1652306242106063D          

 27 28  0  0  0  0            999 V2000
   -2.1711   -1.7908    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -0.5360   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572    0.6550   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124    0.6918   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2810   -0.3448   -0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    1.9038   -0.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995    1.8704   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1325    1.8811   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838    0.6883   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    0.6956   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -0.4412   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785   -0.3609   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620   -1.3970   -0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7963    0.8613   -0.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -1.6597    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -1.6675    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510   -0.5338   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731   -2.6975    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -1.7292    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8233   -1.9211   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323    2.5364    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784    2.7969   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    2.8024   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    1.6825   -0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    1.2248    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767   -2.5798    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470   -2.6310    0.1838 H   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  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 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
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  2  1  0  0  0  0
 17  9  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008041

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C([H])=C2C(C([H])=C([H])C(C(=O)O[H])=C2C([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O4/c1-7-10-4-3-9(12(14)15)6-8(10)2-5-11(7)13(16)17/h2-6H,1H3,(H,14,15)(H,16,17)

> <INCHI_KEY>
RSZZOYYYZOWNCO-UHFFFAOYSA-N

> <FORMULA>
C13H10O4

> <MOLECULAR_WEIGHT>
230.219

> <EXACT_MASS>
230.057908802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.137084006631234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methylnaphthalene-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.7913097779999996

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.2401827756734685

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6285277808385623

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
62.0618

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methylnaphthalene-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.171  -1.791   0.130  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.433  -0.536  -0.023  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.157   0.655  -0.144  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.612   0.692  -0.126  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.281  -0.345  -0.004  0.00  0.00           O+0
HETATM    6  O   UNK     0      -4.289   1.904  -0.248  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.500   1.870  -0.290  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.133   1.881  -0.313  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.584   0.688  -0.191  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.965   0.696  -0.214  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.736  -0.441  -0.100  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.178  -0.361  -0.132  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.862  -1.397  -0.027  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.796   0.861  -0.278  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.113  -1.660   0.046  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.716  -1.668   0.069  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.051  -0.534  -0.045  0.00  0.00           C+0
HETATM   18  H   UNK     0      -1.573  -2.697   0.232  0.00  0.00           H+0
HETATM   19  H   UNK     0      -2.817  -1.729   1.058  0.00  0.00           H+0
HETATM   20  H   UNK     0      -2.823  -1.921  -0.772  0.00  0.00           H+0
HETATM   21  H   UNK     0      -4.232   2.536   0.545  0.00  0.00           H+0
HETATM   22  H   UNK     0      -2.078   2.797  -0.384  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.420   2.802  -0.424  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.437   1.683  -0.331  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.420   1.225   0.430  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.677  -2.580   0.140  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.247  -2.631   0.184  0.00  0.00           H+0
CONECT    1    2   18   19   20                                             
CONECT    2    1    3   17                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4   21                                                       
CONECT    7    3    8   22                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   25                                                       
CONECT   15   11   16   26                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16    2    9                                                  
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    6                                                            
CONECT   22    7                                                            
CONECT   23    8                                                            
CONECT   24   10                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1-Methylnaphthalene-2,6-dicarboxylate	Generator

Chemical Formula

C₁₃H₁₀O₄

Average Mass

230.2190 Da

Monoisotopic Mass

230.05791 Da

IUPAC Name

1-methylnaphthalene-2,6-dicarboxylic acid

Traditional Name

1-methylnaphthalene-2,6-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=C(C=CC2=C1C=CC(=C2)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C13H10O4/c1-7-10-4-3-9(12(14)15)6-8(10)2-5-11(7)13(16)17/h2-6H,1H3,(H,14,15)(H,16,17)

InChI Key

RSZZOYYYZOWNCO-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
Unknown-fungus sterilia	NPAtlas	18846583

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
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	2.32	ALOGPS
logP	2.79	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.06 m³·mol⁻¹	ChemAxon
Polarizability	23.14 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA011294

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13977519

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19690329

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 1‐methyl‐naphthalene‐2,6‐dicarboxylic acid (NP0008041)

MOL for NP0008041 (1‐methyl‐naphthalene‐2,6‐dicarboxylic acid)

3D MOL for NP0008041 (1‐methyl‐naphthalene‐2,6‐dicarboxylic acid)

3D SDF for NP0008041 (1‐methyl‐naphthalene‐2,6‐dicarboxylic acid)

3D-SDF for NP0008041 (1‐methyl‐naphthalene‐2,6‐dicarboxylic acid)

PDB for NP0008041 (1‐methyl‐naphthalene‐2,6‐dicarboxylic acid)

3D PDB for NP0008041 (1‐methyl‐naphthalene‐2,6‐dicarboxylic acid)

SMILES for NP0008041 (1‐methyl‐naphthalene‐2,6‐dicarboxylic acid)

INCHI for NP0008041 (1‐methyl‐naphthalene‐2,6‐dicarboxylic acid)

Structure for NP0008041 (1‐methyl‐naphthalene‐2,6‐dicarboxylic acid)

3D Structure for NP0008041 (1‐methyl‐naphthalene‐2,6‐dicarboxylic acid)