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Showing NP-Card for 2-methyl-3h-furan-2-carboxylic acid (NP0173345)

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Record Information
Version2.0
Created at2022-09-03 10:27:42 UTC
Updated at2022-09-03 10:27:43 UTC
NP-MRD IDNP0173345
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-methyl-3h-furan-2-carboxylic acid
Description2-Methylfuroic acid belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. 2-methyl-3h-furan-2-carboxylic acid is found in Tamarindus indica. Based on a literature review very few articles have been published on 2-methylfuroic acid.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0173345 (2-methyl-3h-furan-2-carboxylic acid)


  Mrv1652309032212272D          

  9  9  0  0  0  0            999 V2000
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
Download

3D MOL for NP0173345 (2-methyl-3h-furan-2-carboxylic acid)

     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.9041   -0.4376    1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841    0.2493   -0.0478 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2910    0.5362   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633    1.7127   -1.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   -0.4672   -1.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -0.6233   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -0.0402    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    1.1218    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952    1.3909    0.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   -0.9466    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265   -1.1779    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.3388    1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685   -0.6391   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -1.6570   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -0.6142   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213   -0.5407    0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091    1.7940    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  2  3  1  6
  3  5  1  0
  3  4  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  5 13  1  0
M  END
Download

3D SDF for NP0173345 (2-methyl-3h-furan-2-carboxylic acid)


  Mrv1652309032212272D          

  9  9  0  0  0  0            999 V2000
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0173345

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(CC=CO1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O3/c1-6(5(7)8)3-2-4-9-6/h2,4H,3H2,1H3,(H,7,8)

> <INCHI_KEY>
QGXJTDHPWUQRFT-UHFFFAOYSA-N

> <FORMULA>
C6H8O3

> <MOLECULAR_WEIGHT>
128.127

> <EXACT_MASS>
128.047344118

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.100402998541982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-2,3-dihydrofuran-2-carboxylic acid

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.6650314286666664

> <ALOGPS_LOGS>
-0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8275068305564695

> <JCHEM_PKA_STRONGEST_BASIC>
-4.805258465688254

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
31.189799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3H-furan-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0173345 (2-methyl-3h-furan-2-carboxylic acid)

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PDB for NP0173345 (2-methyl-3h-furan-2-carboxylic acid)
HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.505   4.689   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.477   2.904   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6    9                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0173345 (2-methyl-3h-furan-2-carboxylic acid)
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SMILES for NP0173345 (2-methyl-3h-furan-2-carboxylic acid)
CC1(CC=CO1)C(O)=O
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INCHI for NP0173345 (2-methyl-3h-furan-2-carboxylic acid)
InChI=1S/C6H8O3/c1-6(5(7)8)3-2-4-9-6/h2,4H,3H2,1H3,(H,7,8)
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View in JSmol
Synonyms
ValueSource
2-MethylfuroateGenerator
Chemical FormulaC6H8O3
Average Mass128.1270 Da
Monoisotopic Mass128.04734 Da
IUPAC Name2-methyl-2,3-dihydrofuran-2-carboxylic acid
Traditional Name2-methyl-3H-furan-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1(CC=CO1)C(O)=O
InChI Identifier
InChI=1S/C6H8O3/c1-6(5(7)8)3-2-4-9-6/h2,4H,3H2,1H3,(H,7,8)
InChI KeyQGXJTDHPWUQRFT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Tamarindus indicaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDihydrofurans  
Sub ClassNot Available
Direct ParentDihydrofurans  
Alternative Parents
Substituents
  • Dihydrofuran
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.71ALOGPS
logP0.67ChemAxon
logS-0.02ALOGPS
pKa (Strongest Acidic)3.83ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.19 m³·mol⁻¹ChemAxon
Polarizability12.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14923240  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]