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Showing metabocard for Furfuryl acetate (HMDB0034246)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:02:57 UTC
Update Date2023-02-21 17:24:06 UTC
HMDB IDHMDB0034246
Secondary Accession Numbers
  • HMDB34246
Metabolite Identification
Common NameFurfuryl acetate
DescriptionFurfuryl acetate 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. Furfuryl acetate is a sweet, banana, and fruity tasting compound. Furfuryl acetate has been detected, but not quantified in, several different foods, such as welsh onions (Allium fistulosum), breakfast cereal, cocoa and cocoa products, cereals and cereal products, and robusta coffees (Coffea canephora). This could make furfuryl acetate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Furfuryl acetate.
Structure
Data?1677000246
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034246 (Furfuryl acetate)


  Mrv0541 05061307402D          

 10 10  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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
    0.1553   -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
   -0.1467    3.1768    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
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
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3D MOL for HMDB0034246 (Furfuryl acetate)

HMDB0034246
     RDKit          3D
Furfuryl acetate
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.1815    0.6003    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586   -0.0621    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    0.0807    1.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669   -0.8519   -0.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155   -1.4550   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -0.4733   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806   -0.6715    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    0.5778    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056    1.5060    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102    0.8341   -0.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.6741   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106    0.0146    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    1.6234    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660   -1.9527   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518   -2.2464    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833   -1.6020    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    0.8203    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    2.5836    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  END
Download

3D SDF for HMDB0034246 (Furfuryl acetate)


  Mrv0541 05061307402D          

 10 10  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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
    0.1553   -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
   -0.1467    3.1768    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
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034246

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3

> <INCHI_KEY>
CKOYRRWBOKMNRG-UHFFFAOYSA-N

> <FORMULA>
C7H8O3

> <MOLECULAR_WEIGHT>
140.1366

> <EXACT_MASS>
140.047344122

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.794885512874822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
furan-2-ylmethyl acetate

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
0.7072681029999999

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.448608504984914

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
34.4163

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-furanmethanol, acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034246 (Furfuryl acetate)

HMDB0034246
     RDKit          3D
Furfuryl acetate
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.1815    0.6003    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586   -0.0621    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    0.0807    1.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669   -0.8519   -0.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155   -1.4550   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -0.4733   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806   -0.6715    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    0.5778    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056    1.5060    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102    0.8341   -0.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.6741   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106    0.0146    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    1.6234    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660   -1.9527   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518   -2.2464    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833   -1.6020    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    0.8203    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    2.5836    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  END
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PDB for HMDB0034246 (Furfuryl acetate)

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      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.060   6.700   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2    9                                                       
CONECT    5    7   10                                                       
CONECT    6    1    8   10                                                  
CONECT    7    3    5    9                                                  
CONECT    8    6                                                            
CONECT    9    4    7                                                       
CONECT   10    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0034246 (Furfuryl acetate)

COMPND    HMDB0034246
HETATM    1  C1  UNL     1       3.181   0.600   0.079  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.859  -0.062   0.266  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.223   0.081   1.341  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.267  -0.852  -0.705  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.015  -1.455  -0.478  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.063  -0.473  -0.207  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.381  -0.671   0.054  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.936   0.578   0.230  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.906   1.506   0.064  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.810   0.834  -0.194  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.389   0.674  -1.023  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.011   0.015   0.535  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.180   1.623   0.500  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.266  -1.953  -1.451  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.052  -2.246   0.295  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.883  -1.602   0.111  1.00  0.00           H  
HETATM   17  H7  UNL     1      -3.946   0.820   0.449  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.985   2.584   0.134  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   14   15
CONECT    6    7    7   10
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10   18
END
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SMILES for HMDB0034246 (Furfuryl acetate)

CC(=O)OCC1=CC=CO1
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INCHI for HMDB0034246 (Furfuryl acetate)

InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Furfuryl acetic acidGenerator
2-AcetoxymethylfuranHMDB
2-Furanmethanol acetateHMDB
2-Furanmethanol, 2-acetateHMDB
2-Furanmethanol, acetateHMDB
2-Furanmethyl acetateHMDB
2-Furfuryl acetateHMDB
2-Furfuryl-acetateHMDB
2-Furylcarbinyl acetateHMDB
2-Furylmethyl acetateHMDB
Acetic acid furfuryl esterHMDB
Acetic acid furfurylesterHMDB
FEMA 2490HMDB
Furfuryl alcohol, acetateHMDB
Furfuryl-ethanoateHMDB
(Furan-2-yl)methyl acetic acidGenerator
Chemical FormulaC7H8O3
Average Molecular Weight140.1366
Monoisotopic Molecular Weight140.047344122
IUPAC Namefuran-2-ylmethyl acetate
Traditional Name2-furanmethanol, acetate
CAS Registry Number623-17-6
SMILES
CC(=O)OCC1=CC=CO1
InChI Identifier
InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
InChI KeyCKOYRRWBOKMNRG-UHFFFAOYSA-N
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
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point175.00 to 177.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility4825 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.102 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility14.7 g/LALOGPS
logP1.33ALOGPS
logP0.71ChemAxon
logS-0.98ALOGPS
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.44 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity34.42 m³·mol⁻¹ChemAxon
Polarizability13.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.97931661259
DarkChem[M-H]-125.74631661259
DeepCCS[M+H]+129.56430932474
DeepCCS[M-H]-127.38730932474
DeepCCS[M-2H]-163.06530932474
DeepCCS[M+Na]+137.76730932474
AllCCS[M+H]+128.632859911
AllCCS[M+H-H2O]+124.032859911
AllCCS[M+NH4]+132.932859911
AllCCS[M+Na]+134.132859911
AllCCS[M-H]-127.332859911
AllCCS[M+Na-2H]-129.032859911
AllCCS[M+HCOO]-130.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Furfuryl acetateCC(=O)OCC1=CC=CO11636.3Standard polar33892256
Furfuryl acetateCC(=O)OCC1=CC=CO11014.1Standard non polar33892256
Furfuryl acetateCC(=O)OCC1=CC=CO11032.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Furfuryl acetate EI-B (Non-derivatized)splash10-0f8d-9000000000-c56641f4bee3a25718dd2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Furfuryl acetate EI-B (Non-derivatized)splash10-0f8c-9000000000-8acbf2c440658554923f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Furfuryl acetate EI-B (Non-derivatized)splash10-0ued-9000000000-5d41a76d32548e789aa72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Furfuryl acetate EI-B (Non-derivatized)splash10-0f8d-9100000000-92f20da69e1b9395abe52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Furfuryl acetate EI-B (Non-derivatized)splash10-0f8d-9000000000-c56641f4bee3a25718dd2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Furfuryl acetate EI-B (Non-derivatized)splash10-0f8c-9000000000-8acbf2c440658554923f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Furfuryl acetate EI-B (Non-derivatized)splash10-0ued-9000000000-5d41a76d32548e789aa72018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Furfuryl acetate EI-B (Non-derivatized)splash10-0f8d-9100000000-92f20da69e1b9395abe52018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Furfuryl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-3f1f1ddbf47d4a2647232017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Furfuryl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl acetate 10V, Positive-QTOFsplash10-0006-1900000000-9fb23f18b69b9cc459b52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl acetate 20V, Positive-QTOFsplash10-0006-5900000000-25bb4617c60628b95d332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl acetate 40V, Positive-QTOFsplash10-0a4l-9100000000-097ccc8a5633fede49062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl acetate 10V, Negative-QTOFsplash10-000i-4900000000-4a2e6a2685ad984246ed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl acetate 20V, Negative-QTOFsplash10-000i-7900000000-ecfd7b6a3c67e88e919d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl acetate 40V, Negative-QTOFsplash10-0006-9000000000-fb83af71d86a1bd678332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl acetate 10V, Negative-QTOFsplash10-00ks-9700000000-4164cb416eb2b4c5c3b32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl acetate 20V, Negative-QTOFsplash10-014i-9000000000-891425c7cebab77467762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl acetate 40V, Negative-QTOFsplash10-014i-9000000000-d8494f05a7fc29a7d7d82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl acetate 10V, Positive-QTOFsplash10-0006-9000000000-391728ea01afd37cd5b52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl acetate 20V, Positive-QTOFsplash10-001i-9000000000-232f5b7b15de3f448d692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Furfuryl acetate 40V, Positive-QTOFsplash10-0f76-9000000000-32b0b66faaf610537da42021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012559
KNApSAcK IDC00053185
Chemspider ID21105906
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12170
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1017931
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .