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Showing NP-Card for methyl 5-(hydroxymethyl)furan-2-carboxylate (NP0195229)

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Record Information
Version2.0
Created at2022-09-04 13:03:09 UTC
Updated at2022-09-04 13:03:09 UTC
NP-MRD IDNP0195229
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl 5-(hydroxymethyl)furan-2-carboxylate
Description36802-01-4 Belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. methyl 5-(hydroxymethyl)furan-2-carboxylate is found in Curvularia lunata. Based on a literature review very few articles have been published on 36802-01-4.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0195229 (methyl 5-(hydroxymethyl)furan-2-carboxylate)


  Mrv1652309042215032D          

 11 11  0  0  0  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   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
    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
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   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
  5  6  2  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
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
Download

3D MOL for NP0195229 (methyl 5-(hydroxymethyl)furan-2-carboxylate)

     RDKit          3D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -4.1005    0.0150    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373    0.3925   -0.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976   -0.5062   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -1.7120    0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964   -0.1097   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900    1.1457   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    1.0615   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611   -0.2636   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566   -0.8199   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    0.1467   -0.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -0.9219   -0.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401   -0.6622   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6911    0.9504   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -0.3835    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898    2.0330   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    1.8678   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -1.5551   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -1.4027    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    0.7243   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  1  0
M  END
Download

3D SDF for NP0195229 (methyl 5-(hydroxymethyl)furan-2-carboxylate)


  Mrv1652309042215032D          

 11 11  0  0  0  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   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
    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
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   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
  5  6  2  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
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195229

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC=C(CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O4/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3,8H,4H2,1H3

> <INCHI_KEY>
GCVVHNKBMLQFCY-UHFFFAOYSA-N

> <FORMULA>
C7H8O4

> <MOLECULAR_WEIGHT>
156.137

> <EXACT_MASS>
156.042258738

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.22930662712662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 5-(hydroxymethyl)furan-2-carboxylate

> <JCHEM_LOGP>
0.1896207803333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.586151277644976

> <JCHEM_PKA_STRONGEST_BASIC>
-3.154247893815937

> <JCHEM_POLAR_SURFACE_AREA>
59.67

> <JCHEM_REFRACTIVITY>
37.16760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-(hydroxymethyl)furan-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0195229 (methyl 5-(hydroxymethyl)furan-2-carboxylate)

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PDB for NP0195229 (methyl 5-(hydroxymethyl)furan-2-carboxylate)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+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  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.011  -2.943   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8    5                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0195229 (methyl 5-(hydroxymethyl)furan-2-carboxylate)
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SMILES for NP0195229 (methyl 5-(hydroxymethyl)furan-2-carboxylate)
COC(=O)C1=CC=C(CO)O1
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INCHI for NP0195229 (methyl 5-(hydroxymethyl)furan-2-carboxylate)
InChI=1S/C7H8O4/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3,8H,4H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H8O4
Average Mass156.1370 Da
Monoisotopic Mass156.04226 Da
IUPAC Namemethyl 5-(hydroxymethyl)furan-2-carboxylate
Traditional Namemethyl 5-(hydroxymethyl)furan-2-carboxylate
CAS Registry NumberNot Available
SMILES
COC(=O)C1=CC=C(CO)O1
InChI Identifier
InChI=1S/C7H8O4/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3,8H,4H2,1H3
InChI KeyGCVVHNKBMLQFCY-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
Curvularia lunataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassFurans  
Sub ClassFuroic acid and derivatives  
Direct ParentFuroic acid esters  
Alternative Parents
Substituents
  • Furoic acid ester
    • 

  • Heteroaromatic compound
    • 

  • Methyl ester
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic alcohol
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
logP0.19ChemAxon
pKa (Strongest Acidic)13.59ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area59.67 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.17 m³·mol⁻¹ChemAxon
Polarizability15.23 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 ID10686309  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12733589  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]