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Showing NP-Card for Furfuryl isovalerate (NP0049521)

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Record Information
Version2.0
Created at2022-03-17 21:13:51 UTC
Updated at2022-03-17 21:13:51 UTC
NP-MRD IDNP0049521
Secondary Accession NumbersNone
Natural Product Identification
Common NameFurfuryl isovalerate
DescriptionFurfuryl isovalerate, also known as fema 3283, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Furfuryl isovalerate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Furfuryl isovalerate is a berry, fruity, and grape tasting compound. Outside of the human body, Furfuryl isovalerate has been detected, but not quantified in, coffee and coffee products. This could make furfuryl isovalerate a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049521 (Furfuryl isovalerate)


  Mrv0541 05061311272D          

 13 13  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    2.6664    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
    9.0351    0.4369    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
    7.4274    1.8414    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
    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
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
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3D MOL for NP0049521 (Furfuryl isovalerate)

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3D SDF for NP0049521 (Furfuryl isovalerate)

  Mrv0541 05061311272D          

 13 13  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    2.6664    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
    9.0351    0.4369    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
    7.4274    1.8414    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
    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
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049521

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O3/c1-8(2)6-10(11)13-7-9-4-3-5-12-9/h3-5,8H,6-7H2,1-2H3

> <INCHI_KEY>
FKGUIBCHHSHJNQ-UHFFFAOYSA-N

> <FORMULA>
C10H14O3

> <MOLECULAR_WEIGHT>
182.2164

> <EXACT_MASS>
182.094294314

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.642081390765178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
furan-2-ylmethyl 3-methylbutanoate

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.1393917113333334

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4486209884853483

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
48.192800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furan-2-ylmethyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049521 (Furfuryl isovalerate)
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PDB for NP0049521 (Furfuryl isovalerate)
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   4.977   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      16.605   3.294   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.866   0.816   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      13.864   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.530   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    8                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    3   12                                                       
CONECT    6    8   10                                                       
CONECT    7    9   13                                                       
CONECT    8    1    2    6                                                  
CONECT    9    4    7   12                                                  
CONECT   10    6   11   13                                                  
CONECT   11   10                                                            
CONECT   12    5    9                                                       
CONECT   13    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0049521 (Furfuryl isovalerate)
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SMILES for NP0049521 (Furfuryl isovalerate)
CC(C)CC(=O)OCC1=CC=CO1
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INCHI for NP0049521 (Furfuryl isovalerate)
InChI=1S/C10H14O3/c1-8(2)6-10(11)13-7-9-4-3-5-12-9/h3-5,8H,6-7H2,1-2H3
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Synonyms
ValueSource
Furfuryl isovaleric acidGenerator
2-Furanylmethyl 3-methylbutanoateHMDB
2-Furanylmethyl isovalerateHMDB
3-Methylbutyric acid, 2-furanylmethyl esterHMDB
Butanoic acid, 3-methyl-, 2-furanmethyl esterHMDB
Butanoic acid, 3-methyl-, 2-furanylmethyl esterHMDB
FEMA 3283HMDB
Furfuryl 3-methylbutanoateHMDB
Isovaleric acid, furfuryl esterHMDB
Chemical FormulaC10H14O3
Average Mass182.2164 Da
Monoisotopic Mass182.09429 Da
IUPAC Namefuran-2-ylmethyl 3-methylbutanoate
Traditional Namefuran-2-ylmethyl 3-methylbutanoate
CAS Registry Number13678-60-9
SMILES
CC(C)CC(=O)OCC1=CC=CO1
InChI Identifier
InChI=1S/C10H14O3/c1-8(2)6-10(11)13-7-9-4-3-5-12-9/h3-5,8H,6-7H2,1-2H3
InChI KeyFKGUIBCHHSHJNQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Coffea arabica L.FooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coffea canephoraFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
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
logP2.6ALOGPS
logP2.14ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity48.19 m³·mol⁻¹ChemAxon
Polarizability19.64 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039874  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019533  
KNApSAcK IDNot Available
Chemspider ID55563  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61658  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References