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Showing NP-Card for Furfuryl pentanoate (NP0336715)

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Record Information
Version2.0
Created at2024-09-11 07:32:05 UTC
Updated at2024-09-11 07:32:05 UTC
NP-MRD IDNP0336715
Secondary Accession NumbersNone
Natural Product Identification
Common NameFurfuryl pentanoate
DescriptionFurfuryl pentanoate, also known as fema 3397 or furfuryl valerate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Furfuryl pentanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Furfuryl pentanoate is a sweet, apple, and cheesy tasting compound. It was first documented in 2000 (PMID: 11413487). Outside of the human body, (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336715 (Furfuryl pentanoate)


  Mrv0541 05061309582D          

 13 13  0  0  0  0            999 V2000
    3.1406    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.8956    1.7645    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
    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
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
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3D MOL for NP0336715 (Furfuryl pentanoate)

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3D SDF for NP0336715 (Furfuryl pentanoate)

  Mrv0541 05061309582D          

 13 13  0  0  0  0            999 V2000
    3.1406    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.8956    1.7645    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
    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
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336715

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O3/c1-2-3-6-10(11)13-8-9-5-4-7-12-9/h4-5,7H,2-3,6,8H2,1H3

> <INCHI_KEY>
HRYAVTBTUKVHBU-UHFFFAOYSA-N

> <FORMULA>
C10H14O3

> <MOLECULAR_WEIGHT>
182.2164

> <EXACT_MASS>
182.094294314

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.130717418986414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
furan-2-ylmethyl pentanoate

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.2969412799999995

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4486202638087957

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
48.245200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furan-2-ylmethyl pentanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336715 (Furfuryl pentanoate)
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PDB for NP0336715 (Furfuryl pentanoate)
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       5.862   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.196   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.530   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.636   2.149   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       9.863   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.866   0.816   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.864   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.198   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.197   3.437   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.197   4.977   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      15.359   1.136   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      12.531   2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    6                                                       
CONECT    4    5    7                                                       
CONECT    5    4    9                                                       
CONECT    6    3   10                                                       
CONECT    7    4   12                                                       
CONECT    8    9   13                                                       
CONECT    9    5    8   12                                                  
CONECT   10    6   11   13                                                  
CONECT   11   10                                                            
CONECT   12    7    9                                                       
CONECT   13    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0336715 (Furfuryl pentanoate)
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SMILES for NP0336715 (Furfuryl pentanoate)
CCCCC(=O)OCC1=CC=CO1
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INCHI for NP0336715 (Furfuryl pentanoate)
InChI=1S/C10H14O3/c1-2-3-6-10(11)13-8-9-5-4-7-12-9/h4-5,7H,2-3,6,8H2,1H3
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View in JSmol
Synonyms
ValueSource
Furfuryl pentanoic acidGenerator
2-Furanylmethyl pentanoateHMDB
2-Furfuryl pentanoateHMDB
2-Furylmethyl pentanoateHMDB
alpha-Furfuryl pentanoateHMDB
FEMA 3397HMDB
Furfuryl valerateHMDB
Pentanoic acid, 2-furanylmethyl esterHMDB
Chemical FormulaC10H14O3
Average Mass182.2164 Da
Monoisotopic Mass182.09429 Da
IUPAC Namefuran-2-ylmethyl pentanoate
Traditional Namefuran-2-ylmethyl pentanoate
CAS Registry NumberNot Available
SMILES
CCCCC(=O)OCC1=CC=CO1
InChI Identifier
InChI=1S/C10H14O3/c1-2-3-6-10(11)13-8-9-5-4-7-12-9/h4-5,7H,2-3,6,8H2,1H3
InChI KeyHRYAVTBTUKVHBU-UHFFFAOYSA-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 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
logP2.83ALOGPS
logP2.3ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity48.25 m³·mol⁻¹ChemAxon
Polarizability20.13 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037727  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016857  
KNApSAcK IDNot Available
Chemspider ID55812  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61955  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487  ] 
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246  ] 
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880  ] 
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567  ]