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Showing NP-Card for 4-hydroxy-3-methylfuran-2-carbaldehyde (NP0306890)

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Record Information
Version2.0
Created at2022-09-10 23:39:07 UTC
Updated at2022-09-10 23:39:07 UTC
NP-MRD IDNP0306890
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-hydroxy-3-methylfuran-2-carbaldehyde
DescriptionHydroxyl methyl furfural belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. Based on a literature review very few articles have been published on hydroxyl methyl furfural.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0306890 (4-hydroxy-3-methylfuran-2-carbaldehyde)


  Mrv1652309112201392D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    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
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    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  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
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3D MOL for NP0306890 (4-hydroxy-3-methylfuran-2-carbaldehyde)

     RDKit          3D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.0738    1.6529    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    0.1592    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111   -0.5527   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946   -0.0457    0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.8700   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870   -1.9286   -0.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246   -0.7312   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -0.3812   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403   -1.2419   -0.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    2.1292   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655    2.0053    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    1.9389    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    0.9121    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -2.7041   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    0.6576    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  7  2  0
  7  6  1  0
  6  5  1  0
  5  3  2  0
  3  4  1  0
  7  8  1  0
  8  9  2  0
  3  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 14  1  0
  4 13  1  0
  8 15  1  0
M  END
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3D SDF for NP0306890 (4-hydroxy-3-methylfuran-2-carbaldehyde)


  Mrv1652309112201392D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    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
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    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  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0306890

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(OC=C1O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O3/c1-4-5(8)3-9-6(4)2-7/h2-3,8H,1H3

> <INCHI_KEY>
QYRHWHTUPKYDRQ-UHFFFAOYSA-N

> <FORMULA>
C6H6O3

> <MOLECULAR_WEIGHT>
126.111

> <EXACT_MASS>
126.031694053

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.81286864646615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3-methylfuran-2-carbaldehyde

> <JCHEM_LOGP>
0.9558508723333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.605864379795225

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8082434105689313

> <JCHEM_POLAR_SURFACE_AREA>
50.440000000000005

> <JCHEM_REFRACTIVITY>
32.055

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-methylfuran-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0306890 (4-hydroxy-3-methylfuran-2-carbaldehyde)

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PDB for NP0306890 (4-hydroxy-3-methylfuran-2-carbaldehyde)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       1.060   3.620   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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.795   0.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0306890 (4-hydroxy-3-methylfuran-2-carbaldehyde)
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SMILES for NP0306890 (4-hydroxy-3-methylfuran-2-carbaldehyde)
CC1=C(OC=C1O)C=O
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INCHI for NP0306890 (4-hydroxy-3-methylfuran-2-carbaldehyde)
InChI=1S/C6H6O3/c1-4-5(8)3-9-6(4)2-7/h2-3,8H,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H6O3
Average Mass126.1110 Da
Monoisotopic Mass126.03169 Da
IUPAC Name4-hydroxy-3-methylfuran-2-carbaldehyde
Traditional Name4-hydroxy-3-methylfuran-2-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC1=C(OC=C1O)C=O
InChI Identifier
InChI=1S/C6H6O3/c1-4-5(8)3-9-6(4)2-7/h2-3,8H,1H3
InChI KeyQYRHWHTUPKYDRQ-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAryl-aldehydes  
Alternative Parents
Substituents
  • Aryl-aldehyde
    • 

  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP0.96ChemAxon
pKa (Strongest Acidic)6.61ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.44 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.06 m³·mol⁻¹ChemAxon
Polarizability11.81 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 ID65998935  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54253903  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]