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Showing NP-Card for furfuryl propionate (NP0252786)

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Record Information
Version2.0
Created at2022-09-07 16:25:43 UTC
Updated at2022-09-07 16:25:43 UTC
NP-MRD IDNP0252786
Secondary Accession NumbersNone
Natural Product Identification
Common Namefurfuryl propionate
Description2-Furanylmethyl propanoate, also known as 2-furfuryl propanoate or fema 3346, 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. 2-Furanylmethyl propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Furanylmethyl propanoate is a sweet, banana, and coffee tasting compound. furfuryl propionate is found in Glycyrrhiza glabra. Outside of the human body,.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0252786 (furfuryl propionate)


  Mrv0541 05061309582D          

 11 11  0  0  0  0            999 V2000
    1.9031    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -0.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
Download

3D MOL for NP0252786 (furfuryl propionate)

     RDKit          3D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.5452   -0.1229   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695   -0.8294    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    0.0143   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796    0.0807   -1.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866    0.7546    0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    1.5359    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703    0.7045    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -0.6689    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -1.0383   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616    0.1516   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942    1.1540   -0.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011   -0.2853   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    0.9456    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -0.6611    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918   -1.1578    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260   -1.7665   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795    2.0912    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961    2.3203   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223   -1.3165    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642   -2.0513   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6551    0.1454   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  6 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
M  END
Download

3D SDF for NP0252786 (furfuryl propionate)


  Mrv0541 05061309582D          

 11 11  0  0  0  0            999 V2000
    1.9031    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -0.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252786

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O3/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3

> <INCHI_KEY>
LGBXNZSSTFWRFS-UHFFFAOYSA-N

> <FORMULA>
C8H10O3

> <MOLECULAR_WEIGHT>
154.1632

> <EXACT_MASS>
154.062994186

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.01399912130575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
furan-2-ylmethyl propanoate

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.40780395

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4486194840137503

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
39.043200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-furanmethanol, propanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0252786 (furfuryl propionate)

Download
PDB for NP0252786 (furfuryl propionate)
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       3.552   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.886   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.658   0.816   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.628   1.960   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.888  -0.518   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.887   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.221   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.220   2.104   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.220   3.644   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      10.382  -0.198   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       7.553   1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    8                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3   10                                                       
CONECT    6    7   11                                                       
CONECT    7    4    6   10                                                  
CONECT    8    2    9   11                                                  
CONECT    9    8                                                            
CONECT   10    5    7                                                       
CONECT   11    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0252786 (furfuryl propionate)
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SMILES for NP0252786 (furfuryl propionate)
CCC(=O)OCC1=CC=CO1
Download
INCHI for NP0252786 (furfuryl propionate)
InChI=1S/C8H10O3/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3
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View in JSmol
Synonyms
ValueSource
2-Furanylmethyl propanoic acidGenerator
2-Furanmethanol, 2-propanoateHMDB
2-Furanmethanol, propanoateHMDB
2-Furanmethyl propanoateHMDB
2-Furanmethyl propionateHMDB
2-Furfuryl propanoateHMDB
2-Furylmethyl propionateHMDB
FEMA 3346HMDB
Furfuryl alcohol propanoateHMDB
Furfuryl alcohol, propionateHMDB
Furfuryl alcohol, propionate (8ci)HMDB
Furfuryl propanoateHMDB
Furfuryl propionateHMDB
(Furan-2-yl)methyl propanoic acidGenerator
Chemical FormulaC8H10O3
Average Mass154.1632 Da
Monoisotopic Mass154.06299 Da
IUPAC Namefuran-2-ylmethyl propanoate
Traditional Name2-furanmethanol, propanoate
CAS Registry NumberNot Available
SMILES
CCC(=O)OCC1=CC=CO1
InChI Identifier
InChI=1S/C8H10O3/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3
InChI KeyLGBXNZSSTFWRFS-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
Glycyrrhiza glabraLOTUS Database
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
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP1.93ALOGPS
logP1.41ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.04 m³·mol⁻¹ChemAxon
Polarizability16.01 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037728  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016858  
KNApSAcK IDNot Available
Chemspider ID55113  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61166  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]