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Showing metabocard for 2-Acetylfuran (HMDB0033127)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:53:53 UTC
Update Date2023-02-21 17:23:06 UTC
HMDB IDHMDB0033127
Secondary Accession Numbers
  • HMDB33127
Metabolite Identification
Common Name2-Acetylfuran
Description2-Acetylfuran, also known as 2-furylethanone or 2-acetofurone, belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-Acetylfuran is a sweet, almond, and balsamic tasting compound. 2-Acetylfuran is found, on average, in the highest concentration within kohlrabis. 2-Acetylfuran has also been detected, but not quantified, in several different foods, such as green vegetables, alcoholic beverages, cereals and cereal products, white mustards, and green bell peppers.
Structure
Data?1677000186
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033127 (2-Acetylfuran)


  Mrv1652304272018592D          

  8  8  0  0  0  0            999 V2000
   -1.1490    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    0.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033127 (2-Acetylfuran)

HMDB0033127
     RDKit          3D
2-Acetylfuran
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.3469   -0.5078   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    0.3417    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    1.2572    1.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    0.1558    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557    0.8849    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.3535    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -0.6745   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -0.7550   -0.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -0.3909   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382   -0.2023    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280   -1.5812    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    1.7230    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141    0.6927    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279   -1.2971   -1.0974 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
M  END
Download

3D SDF for HMDB0033127 (2-Acetylfuran)


  Mrv1652304272018592D          

  8  8  0  0  0  0            999 V2000
   -1.1490    1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    0.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033127

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3

> <INCHI_KEY>
IEMMBWWQXVXBEU-UHFFFAOYSA-N

> <FORMULA>
C6H6O2

> <MOLECULAR_WEIGHT>
110.1106

> <EXACT_MASS>
110.036779436

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.90193763552401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(furan-2-yl)ethan-1-one

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.5911399786666669

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.370531567829335

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0306070771975

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
28.851700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetylfuran

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033127 (2-Acetylfuran)

HMDB0033127
     RDKit          3D
2-Acetylfuran
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.3469   -0.5078   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    0.3417    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    1.2572    1.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    0.1558    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557    0.8849    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.3535    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -0.6745   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -0.7550   -0.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -0.3909   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382   -0.2023    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280   -1.5812    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    1.7230    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141    0.6927    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279   -1.2971   -1.0974 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
M  END
Download

PDB for HMDB0033127 (2-Acetylfuran)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -2.145   3.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.310   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.405   1.246   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.405  -1.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.306   1.675   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.060   0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.713   1.049   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.060  -0.770   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    8                                                       
CONECT    5    1    6    7                                                  
CONECT    6    3    5    8                                                  
CONECT    7    5                                                            
CONECT    8    4    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0033127 (2-Acetylfuran)

COMPND    HMDB0033127
HETATM    1  C1  UNL     1      -2.347  -0.508  -0.032  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.311   0.342   0.599  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.635   1.257   1.396  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.115   0.156   0.328  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.156   0.885   0.858  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.306   0.353   0.318  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.938  -0.674  -0.518  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.639  -0.755  -0.481  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.340  -0.391  -1.133  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.338  -0.202   0.332  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.228  -1.581   0.186  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.103   1.723   1.568  1.00  0.00           H  
HETATM   13  H5  UNL     1       3.314   0.693   0.523  1.00  0.00           H  
HETATM   14  H6  UNL     1       2.628  -1.297  -1.097  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    4
CONECT    4    5    5    8
CONECT    5    6   12
CONECT    6    7    7   13
CONECT    7    8   14
END
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SMILES for HMDB0033127 (2-Acetylfuran)

CC(=O)C1=CC=CO1
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INCHI for HMDB0033127 (2-Acetylfuran)

InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2-Furanyl)-1-ethanoneChEBI
1-(2-Furanyl)-ethanoneChEBI
1-(2-Furanyl)ethanoneChEBI
1-(2-Furyl)ethanoneChEBI
2-Furyl methyl ketoneChEBI
2-FurylethanoneChEBI
AcetylfuranChEBI
Furyl methyl ketoneChEBI
Methyl 2-furyl ketoneChEBI
1-(2-Furanyl)-ethanone (2-acetylfuran)HMDB
1-(2-Furanyl)ethanone (acetylfuran)HMDB
1-(2-Furanyl)ethanone, 9ciHMDB
1-(Furan-2-yl)ethanoneHMDB
2-AcetofuroneHMDB
2-Acetyl-furanHMDB
2-AcetylfuraneHMDB
a-Furyl methyl ketoneHMDB
FEMA 3163HMDB
Ketone, 2-furyl methylHMDB
Chemical FormulaC6H6O2
Average Molecular Weight110.1106
Monoisotopic Molecular Weight110.036779436
IUPAC Name1-(furan-2-yl)ethan-1-one
Traditional Nameacetylfuran
CAS Registry Number1192-62-7
SMILES
CC(=O)C1=CC=CO1
InChI Identifier
InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
InChI KeyIEMMBWWQXVXBEU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point33 °CNot Available
Boiling Point67.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility39100 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.52Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility19.1 g/LALOGPS
logP0.73ALOGPS
logP0.59ChemAxon
logS-0.76ALOGPS
pKa (Strongest Acidic)14.37ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.85 m³·mol⁻¹ChemAxon
Polarizability10.9 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]+121.82231661259
DarkChem[M-H]-115.95831661259
DeepCCS[M+H]+125.59830932474
DeepCCS[M-H]-123.5430932474
DeepCCS[M-2H]-159.09930932474
DeepCCS[M+Na]+133.66330932474
AllCCS[M+H]+120.832859911
AllCCS[M+H-H2O]+115.832859911
AllCCS[M+NH4]+125.532859911
AllCCS[M+Na]+126.832859911
AllCCS[M-H]-118.732859911
AllCCS[M+Na-2H]-121.232859911
AllCCS[M+HCOO]-124.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-AcetylfuranCC(=O)C1=CC=CO11467.2Standard polar33892256
2-AcetylfuranCC(=O)C1=CC=CO1893.4Standard non polar33892256
2-AcetylfuranCC(=O)C1=CC=CO1920.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Acetylfuran EI-B (Non-derivatized)splash10-0002-9100000000-626116be3c33a62f59932017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Acetylfuran EI-B (Non-derivatized)splash10-01ow-9200000000-39cadbe5f909cbb066e32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Acetylfuran EI-B (Non-derivatized)splash10-0002-9100000000-626116be3c33a62f59932018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Acetylfuran EI-B (Non-derivatized)splash10-01ow-9200000000-39cadbe5f909cbb066e32018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetylfuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-01p6-9100000000-6196177f86bc1367abbf2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetylfuran GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Acetylfuran GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0002-9200000000-02caa47cd67aaabc5a452015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylfuran 10V, Positive-QTOFsplash10-03dl-5900000000-d233a631e1c9df3d54e82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylfuran 20V, Positive-QTOFsplash10-01ox-9700000000-91ffe1670f8da4e6cc4f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylfuran 40V, Positive-QTOFsplash10-0006-9000000000-8bd4ecfbf7f0251b0da02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylfuran 10V, Negative-QTOFsplash10-0a4i-0900000000-96c0bfd0a7b470f5436d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylfuran 20V, Negative-QTOFsplash10-0aor-9700000000-47ef7fef4ff9fe443aea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylfuran 40V, Negative-QTOFsplash10-0006-9100000000-fd81c21f4fe0ae36b25c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylfuran 10V, Negative-QTOFsplash10-066r-9400000000-5488e53621f4e2c864582021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylfuran 20V, Negative-QTOFsplash10-014i-9000000000-3ea8732d7b56741cba4a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylfuran 40V, Negative-QTOFsplash10-0006-9000000000-b25aa8dca4484c86c9082021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylfuran 10V, Positive-QTOFsplash10-0006-9200000000-ddae71262428d03ad2942021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylfuran 20V, Positive-QTOFsplash10-0006-9000000000-4f6867f4e1fd0f185b942021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Acetylfuran 40V, Positive-QTOFsplash10-0006-9000000000-a7e5d9120b0b8d7f7abe2021-09-22Wishart 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 Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011128
KNApSAcK IDC00029371
Chemspider ID13849
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Acetylfuran
METLIN IDNot Available
PubChem Compound14505
PDB IDNot Available
ChEBI ID59983
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1026171
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.. .