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Showing NP-Card for 3-(hydroxymethyl)furan-2-carbaldehyde (NP0186908)

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Record Information
Version2.0
Created at2022-09-04 02:54:21 UTC
Updated at2022-09-04 02:54:22 UTC
NP-MRD IDNP0186908
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(hydroxymethyl)furan-2-carbaldehyde
Description3-(Hydroxymethyl)furan-2-carbaldehyde 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. 3-(hydroxymethyl)furan-2-carbaldehyde is found in Rhododendron dauricum. Based on a literature review very few articles have been published on 3-(Hydroxymethyl)furan-2-carbaldehyde.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0186908 (3-(hydroxymethyl)furan-2-carbaldehyde)


  Mrv1652309042204542D          

  9  9  0  0  0  0            999 V2000
    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    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 C   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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for NP0186908 (3-(hydroxymethyl)furan-2-carbaldehyde)

     RDKit          3D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.5037    3.0016    0.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454    2.2192    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    0.7874    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137    0.2270    0.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -1.0810    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143   -1.3922    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044   -0.2198   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   -0.0360   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161   -1.2558   -0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    2.5390   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997   -1.7415    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138   -2.3861   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775    0.5471   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9757    0.5300    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -1.7388    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
  7  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  3  2  1  0
  2  1  2  0
  6  7  1  0
  9 15  1  0
  8 13  1  0
  8 14  1  0
  5 11  1  0
  6 12  1  0
  2 10  1  0
M  END
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3D SDF for NP0186908 (3-(hydroxymethyl)furan-2-carbaldehyde)


  Mrv1652309042204542D          

  9  9  0  0  0  0            999 V2000
    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    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 C   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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0186908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=C(OC=C1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O3/c7-3-5-1-2-9-6(5)4-8/h1-2,4,7H,3H2

> <INCHI_KEY>
CETXOEGRUBXUAL-UHFFFAOYSA-N

> <FORMULA>
C6H6O3

> <MOLECULAR_WEIGHT>
126.111

> <EXACT_MASS>
126.031694053

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.767365419109936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(hydroxymethyl)furan-2-carbaldehyde

> <JCHEM_LOGP>
-0.021354962666666685

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.14879193460943

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0383504941952597

> <JCHEM_POLAR_SURFACE_AREA>
50.440000000000005

> <JCHEM_REFRACTIVITY>
31.8488

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(hydroxymethyl)furan-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0186908 (3-(hydroxymethyl)furan-2-carbaldehyde)

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PDB for NP0186908 (3-(hydroxymethyl)furan-2-carbaldehyde)
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  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.306   1.175   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  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+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                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    3    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 NP0186908 (3-(hydroxymethyl)furan-2-carbaldehyde)
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SMILES for NP0186908 (3-(hydroxymethyl)furan-2-carbaldehyde)
OCC1=C(OC=C1)C=O
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INCHI for NP0186908 (3-(hydroxymethyl)furan-2-carbaldehyde)
InChI=1S/C6H6O3/c7-3-5-1-2-9-6(5)4-8/h1-2,4,7H,3H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H6O3
Average Mass126.1110 Da
Monoisotopic Mass126.03169 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
OCC1=C(OC=C1)C=O
InChI Identifier
InChI=1S/C6H6O3/c7-3-5-1-2-9-6(5)4-8/h1-2,4,7H,3H2
InChI KeyCETXOEGRUBXUAL-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
Rhododendron dauricumLOTUS 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 alcohol
    • 

  • Primary alcohol
    • 

  • 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
HMDB IDHMDB0246148  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13527454  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16730373  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]