Showing NP-Card for furan-2-ylmethyl butanoate (NP0305234)

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Record Information
Version2.0
Created at2022-09-10 20:53:02 UTC
Updated at2022-09-10 20:53:02 UTC
NP-MRD IDNP0305234
Secondary Accession NumbersNone
Natural Product Identification
Common Namefuran-2-ylmethyl butanoate
Description2-Furanylmethyl butanoate, also known as 2-furfuryl butyrate or butyric acid, furfuryl ester, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2-Furanylmethyl butanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-Furanylmethyl butanoate is a fruity, grape, and green tasting compound. furan-2-ylmethyl butanoate is found in Glycyrrhiza glabra. Outside of the human body,.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0305234 (furan-2-ylmethyl butanoate)

  Mrv0541 05061309582D          

 12 12  0  0  0  0            999 V2000
    3.8551    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
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3D MOL for NP0305234 (furan-2-ylmethyl butanoate)

     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -4.2818    0.0434   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    0.4149    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130   -0.3757   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661    0.0735    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -0.3586    1.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    0.9586   -0.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    1.4394    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.3289    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456   -0.1529   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0466   -1.1678    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419   -1.2787    1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087   -0.3836    1.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330    0.6238   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194   -1.0509   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993    0.2827    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778    0.1800    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115    1.4792    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -0.1465   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -1.4731   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    2.1245   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    2.0027    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    0.2009   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   -1.7639   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829   -2.0008    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
M  END
Download

3D SDF for NP0305234 (furan-2-ylmethyl butanoate)

  Mrv0541 05061309582D          

 12 12  0  0  0  0            999 V2000
    3.8551    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0305234

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3

> <INCHI_KEY>
IXISGRHWGVGCAK-UHFFFAOYSA-N

> <FORMULA>
C9H12O3

> <MOLECULAR_WEIGHT>
168.1898

> <EXACT_MASS>
168.07864425

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.908793698817156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
furan-2-ylmethyl butanoate

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
1.852372615

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4486202370492127

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
43.644200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furan-2-ylmethyl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0305234 (furan-2-ylmethyl butanoate)

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PDB for NP0305234 (furan-2-ylmethyl butanoate)
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       7.196   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.530   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.636   2.149   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.863   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.605   3.294   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.866   0.816   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.864   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.198   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.197   3.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.197   4.977   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      15.359   1.136   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.531   2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    4                                                       
CONECT    3    5    6                                                       
CONECT    4    2    9                                                       
CONECT    5    3    8                                                       
CONECT    6    3   11                                                       
CONECT    7    8   12                                                       
CONECT    8    5    7   11                                                  
CONECT    9    4   10   12                                                  
CONECT   10    9                                                            
CONECT   11    6    8                                                       
CONECT   12    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0305234 (furan-2-ylmethyl butanoate)
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SMILES for NP0305234 (furan-2-ylmethyl butanoate)
CCCC(=O)OCC1=CC=CO1
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INCHI for NP0305234 (furan-2-ylmethyl butanoate)
InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3
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Synonyms
ValueSource
2-Furanylmethyl butanoic acidGenerator
2-Furfuryl butyrateHMDB
2-Furfuryl N-butyrateHMDB
2-Furylmethyl butanoateHMDB
2-Furylmethyl butyrateHMDB
Butanoic acid, 2-furanylmethyl esterHMDB
Butyric acid, furfuryl esterHMDB
Furfuryl butanoateHMDB
Furfuryl butyrateHMDB
Furfuryl N-butyrateHMDB
Chemical FormulaC9H12O3
Average Mass168.1898 Da
Monoisotopic Mass168.07864 Da
IUPAC Namefuran-2-ylmethyl butanoate
Traditional Namefuran-2-ylmethyl butanoate
CAS Registry NumberNot Available
SMILES
CCCC(=O)OCC1=CC=CO1
InChI Identifier
InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3
InChI KeyIXISGRHWGVGCAK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • 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
logP2.4ALOGPS
logP1.85ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity43.64 m³·mol⁻¹ChemAxon
Polarizability17.91 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037729  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016859  
KNApSAcK IDNot Available
Chemspider ID55114  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61167  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]