Np mrd loader

Showing NP-Card for 2-methyl-3h-furan-2-carbaldehyde (NP0309918)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-11 04:50:03 UTC
Updated at2022-09-11 04:50:03 UTC
NP-MRD IDNP0309918
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-methyl-3h-furan-2-carbaldehyde
Description2-Methylfurfural 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-carbaldehyde is found in Cynara cardunculus, Inula racemosa, Mangifera indica, Psidium guajava, Spondias mombin and Vaccinium virgatum. 2-methyl-3h-furan-2-carbaldehyde was first documented in 2010 (PMID: 21255332). Based on a literature review a small amount of articles have been published on 2-methylfurfural (PMID: 32391337) (PMID: 25088205).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0309918 (2-methyl-3h-furan-2-carbaldehyde)


  Mrv1652309112206502D          

  8  8  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
    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
Download

3D MOL for NP0309918 (2-methyl-3h-furan-2-carbaldehyde)

     RDKit          3D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.6653    1.3136    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -0.1939    0.0182 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7863   -0.7978   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -1.7401    0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326   -0.3969   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534   -0.1371    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069   -0.4032    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -0.8221    1.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    1.6010    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    1.7828   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    1.4637    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   -0.4120   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986   -1.4584   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208    0.3000   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    0.2060   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047   -0.3056    2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  2  3  1  6
  3  4  2  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  3 12  1  0
M  END
Download

3D SDF for NP0309918 (2-methyl-3h-furan-2-carbaldehyde)


  Mrv1652309112206502D          

  8  8  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
    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0309918

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c1-6(5-7)3-2-4-8-6/h2,4-5H,3H2,1H3

> <INCHI_KEY>
WVHJBVPYIIBODU-UHFFFAOYSA-N

> <FORMULA>
C6H8O2

> <MOLECULAR_WEIGHT>
112.128

> <EXACT_MASS>
112.052429498

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.214505301966215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-2,3-dihydrofuran-2-carbaldehyde

> <JCHEM_LOGP>
0.5064151763333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.790052661042284

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
30.264400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3H-furan-2-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0309918 (2-methyl-3h-furan-2-carbaldehyde)

Download
PDB for NP0309918 (2-methyl-3h-furan-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       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  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5    8                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    2                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

Download
3D PDB for NP0309918 (2-methyl-3h-furan-2-carbaldehyde)
Download
SMILES for NP0309918 (2-methyl-3h-furan-2-carbaldehyde)
CC1(CC=CO1)C=O
Download
INCHI for NP0309918 (2-methyl-3h-furan-2-carbaldehyde)
InChI=1S/C6H8O2/c1-6(5-7)3-2-4-8-6/h2,4-5H,3H2,1H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC6H8O2
Average Mass112.1280 Da
Monoisotopic Mass112.05243 Da
IUPAC Name2-methyl-2,3-dihydrofuran-2-carbaldehyde
Traditional Name2-methyl-3H-furan-2-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC1(CC=CO1)C=O
InChI Identifier
InChI=1S/C6H8O2/c1-6(5-7)3-2-4-8-6/h2,4-5H,3H2,1H3
InChI KeyWVHJBVPYIIBODU-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
Cynara cardunculusLOTUS Database
Inula racemosaLOTUS Database
Mangifera indicaLOTUS Database
Psidium guajavaLOTUS Database
Spondias mombinLOTUS Database
Vaccinium virgatumLOTUS 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
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • 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
logP0.51ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.26 m³·mol⁻¹ChemAxon
Polarizability11.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 Link5-Chloromethylfurfural  
METLIN IDNot Available
PubChem Compound87195639  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Escobar ELN, da Silva TA, Pirich CL, Corazza ML, Pereira Ramos L: Supercritical Fluids: A Promising Technique for Biomass Pretreatment and Fractionation. Front Bioeng Biotechnol. 2020 Apr 23;8:252. doi: 10.3389/fbioe.2020.00252.  eCollection 2020. [PubMed:32391337  ] 
  2. Wegenhart BL, Yang L, Kwan SC, Harris R, Kenttamaa HI, Abu-Omar MM: From furfural to fuel: synthesis of furoins by organocatalysis and their hydrodeoxygenation by cascade catalysis. ChemSusChem. 2014 Sep;7(9):2742-7. doi: 10.1002/cssc.201402056. Epub 2014 Aug 1. [PubMed:25088205  ] 
  3. Wierckx N, Koopman F, Bandounas L, de Winde JH, Ruijssenaars HJ: Isolation and characterization of Cupriavidus basilensis HMF14 for biological removal of inhibitors from lignocellulosic hydrolysate. Microb Biotechnol. 2010 May;3(3):336-43. doi: 10.1111/j.1751-7915.2009.00158.x.  Epub 2009 Dec 15. [PubMed:21255332  ] 
  4. LOTUS database [Link]