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Showing NP-Card for 3-(3-Furanyl)-2-methyl-2-propenal (NP0337567)

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Record Information
Version2.0
Created at2024-09-11 11:24:56 UTC
Updated at2024-09-11 11:24:57 UTC
NP-MRD IDNP0337567
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(3-Furanyl)-2-methyl-2-propenal
Description3-(3-Furanyl)-2-methyl-2-propenal, also known as a-methyl-3-furanacrolein, 8CI, belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 3-(3-Furanyl)-2-methyl-2-propenal is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 3-(3-Furanyl)-2-methyl-2-propenal has been detected, but not quantified in, pulses. This could make 3-(3-furanyl)-2-methyl-2-propenal a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337567 (3-(3-Furanyl)-2-methyl-2-propenal)


  Mrv0541 05061312002D          

 10 10  0  0  0  0            999 V2000
   -0.1467    3.1768    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
    0.1553   -0.1553    0.0000 C   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
   -0.8612    1.9393    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
   -0.1467    2.3518    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
   -0.8612    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
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3D MOL for NP0337567 (3-(3-Furanyl)-2-methyl-2-propenal)

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3D SDF for NP0337567 (3-(3-Furanyl)-2-methyl-2-propenal)

  Mrv0541 05061312002D          

 10 10  0  0  0  0            999 V2000
   -0.1467    3.1768    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
    0.1553   -0.1553    0.0000 C   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
   -0.8612    1.9393    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
   -0.1467    2.3518    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
   -0.8612    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337567

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(C=O)=C\C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c1-7(5-9)4-8-2-3-10-6-8/h2-6H,1H3/b7-4-

> <INCHI_KEY>
WHDVHEXMVPUJNI-DAXSKMNVSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.1479

> <EXACT_MASS>
136.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.996041447164126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-(furan-3-yl)-2-methylprop-2-enal

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.5132660173333332

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9266260808352778

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
39.005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(furan-3-yl)-2-methylprop-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337567 (3-(3-Furanyl)-2-methyl-2-propenal)
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PDB for NP0337567 (3-(3-Furanyl)-2-methyl-2-propenal)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.608   3.620   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      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.608   2.080   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    8                                                       
CONECT    3    2   10                                                       
CONECT    4    7    8                                                       
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    1    4    5                                                  
CONECT    8    2    4    6                                                  
CONECT    9    5                                                            
CONECT   10    3    6                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0337567 (3-(3-Furanyl)-2-methyl-2-propenal)
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SMILES for NP0337567 (3-(3-Furanyl)-2-methyl-2-propenal)
C\C(C=O)=C\C1=COC=C1
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INCHI for NP0337567 (3-(3-Furanyl)-2-methyl-2-propenal)
InChI=1S/C8H8O2/c1-7(5-9)4-8-2-3-10-6-8/h2-6H,1H3/b7-4-
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Synonyms
ValueSource
a-Methyl-3-furanacrolein, 8ciHMDB
Chemical FormulaC8H8O2
Average Mass136.1479 Da
Monoisotopic Mass136.05243 Da
IUPAC Name(2Z)-3-(furan-3-yl)-2-methylprop-2-enal
Traditional Name(2Z)-3-(furan-3-yl)-2-methylprop-2-enal
CAS Registry NumberNot Available
SMILES
C\C(C=O)=C\C1=COC=C1
InChI Identifier
InChI=1S/C8H8O2/c1-7(5-9)4-8-2-3-10-6-8/h2-6H,1H3/b7-4-
InChI KeyWHDVHEXMVPUJNI-DAXSKMNVSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassHeteroaromatic compounds  
Sub ClassNot Available
Direct ParentHeteroaromatic compounds  
Alternative Parents
Substituents
  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Enal
    • 

  • Alpha,beta-unsaturated aldehyde
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • 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
logP1.49ALOGPS
logP1.51ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39 m³·mol⁻¹ChemAxon
Polarizability14 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040638  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020430  
KNApSAcK IDNot Available
Chemspider ID30777497  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131258126  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available