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Showing NP-Card for 5-hydroxy-3-methylfuran-2-carbaldehyde (NP0219639)

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Record Information
Version2.0
Created at2022-09-05 20:42:11 UTC
Updated at2022-09-05 20:42:11 UTC
NP-MRD IDNP0219639
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-hydroxy-3-methylfuran-2-carbaldehyde
Description5-Hydroxyl 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. 5-hydroxy-3-methylfuran-2-carbaldehyde is found in Aesculus hippocastanum, Aristolochia kaempferi, Cassia fistula, Cleistopholis glauca, Dorstenia excentrica, Eleutherococcus senticosus, Eleutherococcus sessiliflorus, Euphorbia macroclada, Osmunda japonica, Peperomia blanda, Prunus domestica and Rehmannia glutinosa. 5-hydroxy-3-methylfuran-2-carbaldehyde was first documented in 2021 (PMID: 34390312). Based on a literature review very few articles have been published on 5-hydroxyl methyl furfural.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0219639 (5-hydroxy-3-methylfuran-2-carbaldehyde)


  Mrv1652309052222422D          

  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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  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 NP0219639 (5-hydroxy-3-methylfuran-2-carbaldehyde)

     RDKit          3D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.3928   -1.3135   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -0.4391   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253   -0.6575   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8294    0.4963   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    0.6741   -0.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    1.3643    0.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630    0.8599    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    1.5642    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.0369    0.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -0.7205   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -2.2069   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -1.6600    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111   -1.5690   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    0.0047    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    2.5663    1.0866 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  4  1  0
  4  5  1  0
  4  3  2  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
  3 13  1  0
  8 15  1  0
M  END
Download

3D SDF for NP0219639 (5-hydroxy-3-methylfuran-2-carbaldehyde)


  Mrv1652309052222422D          

  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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  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>
NP0219639

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(OC(O)=C1)C=O

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

> <INCHI_KEY>
KYRNFTRJARVVEU-UHFFFAOYSA-N

> <FORMULA>
C6H6O3

> <MOLECULAR_WEIGHT>
126.111

> <EXACT_MASS>
126.031694053

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.952997933565351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.0451418810000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.98864596314823

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9973432184838984

> <JCHEM_POLAR_SURFACE_AREA>
50.440000000000005

> <JCHEM_REFRACTIVITY>
31.308300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0219639 (5-hydroxy-3-methylfuran-2-carbaldehyde)

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PDB for NP0219639 (5-hydroxy-3-methylfuran-2-carbaldehyde)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-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  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+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                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    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 NP0219639 (5-hydroxy-3-methylfuran-2-carbaldehyde)
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SMILES for NP0219639 (5-hydroxy-3-methylfuran-2-carbaldehyde)
CC1=C(OC(O)=C1)C=O
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INCHI for NP0219639 (5-hydroxy-3-methylfuran-2-carbaldehyde)
InChI=1S/C6H6O3/c1-4-2-6(8)9-5(4)3-7/h2-3,8H,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H6O3
Average Mass126.1110 Da
Monoisotopic Mass126.03169 Da
IUPAC Name5-hydroxy-3-methylfuran-2-carbaldehyde
Traditional Name5-hydroxy-3-methylfuran-2-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC1=C(OC(O)=C1)C=O
InChI Identifier
InChI=1S/C6H6O3/c1-4-2-6(8)9-5(4)3-7/h2-3,8H,1H3
InChI KeyKYRNFTRJARVVEU-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
Aesculus hippocastanumLOTUS Database
Aristolochia kaempferiLOTUS Database
Cassia fistulaLOTUS Database
Cleistopholis glaucaLOTUS Database
Dorstenia excentricaLOTUS Database
Eleutherococcus senticosusLOTUS Database
Eleutherococcus sessiliflorusLOTUS Database
Euphorbia macrocladaLOTUS Database
Osmunda japonicaLOTUS Database
Peperomia blandaLOTUS Database
Prunus domesticaLOTUS Database
Rehmannia glutinosaLOTUS Database
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
logP1.05ChemAxon
pKa (Strongest Acidic)5.99ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.44 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.31 m³·mol⁻¹ChemAxon
Polarizability11.95 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 ID29369522  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound136360357  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Velasco Calderon JC, Jiang S, Mushrif SH: Understanding the Effect of Solvent Environment on the Interaction of Hydronium Ion with Biomass Derived Species: A Molecular Dynamics and Metadynamics Investigation. Chemphyschem. 2021 Nov 4;22(21):2222-2230. doi: 10.1002/cphc.202100485. Epub 2021  Sep 8. [PubMed:34390312  ] 
  2. LOTUS database [Link]