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Showing metabocard for 2,5-Dimethyl-3(2H)-furanone (HMDB0032233)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:48:38 UTC
Update Date2023-02-21 17:21:46 UTC
HMDB IDHMDB0032233
Secondary Accession Numbers
  • HMDB32233
Metabolite Identification
Common Name2,5-Dimethyl-3(2H)-furanone
Description2,5-Dimethyl-3(2H)-furanone, also known as 2,5-dimethylfuran-3(2H)-one or 2H-furan-3-one, 2,5-dimethyl, belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. Based on a literature review very few articles have been published on 2,5-Dimethyl-3(2H)-furanone.
Structure
Data?1677000106
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032233 (2,5-Dimethyl-3(2H)-furanone)


  Mrv0541 05061306252D          

  8  8  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    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
    0.5678    1.1143    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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    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
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
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3D MOL for HMDB0032233 (2,5-Dimethyl-3(2H)-furanone)

HMDB0032233
     RDKit          3D
2,5-Dimethyl-3(2H)-furanone
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4768   -0.6946    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -0.2488   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    0.8865   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393    0.9830   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905    1.9499   -1.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030   -0.2716   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -0.0326    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668   -0.9596    0.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182   -1.7089   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -0.0155   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -0.5928    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060    1.6652   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -0.8961   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -0.9151    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -0.0329    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750    0.8841    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  0
M  END
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3D SDF for HMDB0032233 (2,5-Dimethyl-3(2H)-furanone)


  Mrv0541 05061306252D          

  8  8  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    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
    0.5678    1.1143    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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    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
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032233

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(C)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3

> <INCHI_KEY>
ASOSVCXGWPDUGN-UHFFFAOYSA-N

> <FORMULA>
C6H8O2

> <MOLECULAR_WEIGHT>
112.1265

> <EXACT_MASS>
112.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.610315502904943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dimethyl-2,3-dihydrofuran-3-one

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.7274203753333331

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.999890858966071

> <JCHEM_PKA_STRONGEST_BASIC>
-4.828047039877175

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
31.3253

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethyl-2H-furan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032233 (2,5-Dimethyl-3(2H)-furanone)

HMDB0032233
     RDKit          3D
2,5-Dimethyl-3(2H)-furanone
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4768   -0.6946    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -0.2488   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    0.8865   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393    0.9830   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905    1.9499   -1.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030   -0.2716   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -0.0326    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668   -0.9596    0.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182   -1.7089   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -0.0155   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -0.5928    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5060    1.6652   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -0.8961   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8767   -0.9151    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -0.0329    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750    0.8841    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  0
M  END
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PDB for HMDB0032233 (2,5-Dimethyl-3(2H)-furanone)

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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.615  -1.536   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       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    4    6                                                       
CONECT    4    1    3    8                                                  
CONECT    5    2    6    8                                                  
CONECT    6    3    5    7                                                  
CONECT    7    6                                                            
CONECT    8    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0032233 (2,5-Dimethyl-3(2H)-furanone)

COMPND    HMDB0032233
HETATM    1  C1  UNL     1       2.477  -0.695   0.262  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.090  -0.249  -0.091  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.796   0.886  -0.685  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.639   0.983  -0.868  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.290   1.950  -1.384  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.203  -0.272  -0.335  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.192  -0.033   0.785  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.067  -0.960   0.155  1.00  0.00           O  
HETATM    9  H1  UNL     1       2.618  -1.709  -0.101  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.223  -0.016  -0.198  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.630  -0.593   1.370  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.506   1.665  -1.006  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.679  -0.896  -1.120  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.877  -0.915   0.811  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.618  -0.033   1.735  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.775   0.884   0.670  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    8
CONECT    3    4   12
CONECT    4    5    5    6
CONECT    6    7    8   13
CONECT    7   14   15   16
END
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SMILES for HMDB0032233 (2,5-Dimethyl-3(2H)-furanone)

CC1OC(C)=CC1=O
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INCHI for HMDB0032233 (2,5-Dimethyl-3(2H)-furanone)

InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,5-Dimethyl-furan-3-oneHMDB
2,5-Dimethylfuran-3(2H)-oneHMDB
2H-Furan-3-one, 2,5-dimethylHMDB
Chemical FormulaC6H8O2
Average Molecular Weight112.1265
Monoisotopic Molecular Weight112.0524295
IUPAC Name2,5-dimethyl-2,3-dihydrofuran-3-one
Traditional Name2,5-dimethyl-2H-furan-3-one
CAS Registry Number14400-67-0
SMILES
CC1OC(C)=CC1=O
InChI Identifier
InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3
InChI KeyASOSVCXGWPDUGN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentFuranones
Alternative Parents
Substituents
  • 3-furanone
  • Vinylogous ester
  • Cyclic ketone
  • Ketone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility75.4 g/LALOGPS
logP0.56ALOGPS
logP0.73ChemAxon
logS-0.17ALOGPS
pKa (Strongest Acidic)8ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.33 m³·mol⁻¹ChemAxon
Polarizability11.61 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]+124.51631661259
DarkChem[M-H]-118.69331661259
DeepCCS[M+H]+126.37830932474
DeepCCS[M-H]-123.58130932474
DeepCCS[M-2H]-160.18330932474
DeepCCS[M+Na]+134.72330932474
AllCCS[M+H]+122.732859911
AllCCS[M+H-H2O]+117.732859911
AllCCS[M+NH4]+127.332859911
AllCCS[M+Na]+128.632859911
AllCCS[M-H]-121.932859911
AllCCS[M+Na-2H]-124.532859911
AllCCS[M+HCOO]-127.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-Dimethyl-3(2H)-furanoneCC1OC(C)=CC1=O1405.7Standard polar33892256
2,5-Dimethyl-3(2H)-furanoneCC1OC(C)=CC1=O882.9Standard non polar33892256
2,5-Dimethyl-3(2H)-furanoneCC1OC(C)=CC1=O925.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,5-Dimethyl-3(2H)-furanone,1TMS,isomer #1CC1=CC(O[Si](C)(C)C)=C(C)O11115.8Semi standard non polar33892256
2,5-Dimethyl-3(2H)-furanone,1TMS,isomer #1CC1=CC(O[Si](C)(C)C)=C(C)O11133.1Standard non polar33892256
2,5-Dimethyl-3(2H)-furanone,1TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=C(C)O11406.0Semi standard non polar33892256
2,5-Dimethyl-3(2H)-furanone,1TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=C(C)O11340.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethyl-3(2H)-furanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-9000000000-f11f8e9750753a4362352017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethyl-3(2H)-furanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethyl-3(2H)-furanone 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 - 2,5-Dimethyl-3(2H)-furanone 10V, Positive-QTOFsplash10-03di-2900000000-34cacc92ccc403ff698c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3(2H)-furanone 20V, Positive-QTOFsplash10-03di-9800000000-4a6a408f60084707f9fd2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3(2H)-furanone 40V, Positive-QTOFsplash10-1003-9000000000-ab63e2a7083c327064bc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3(2H)-furanone 10V, Negative-QTOFsplash10-03di-1900000000-d3b1fc7d6530263eda6c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3(2H)-furanone 20V, Negative-QTOFsplash10-03di-4900000000-6528cbabbc9ce0dfd09a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3(2H)-furanone 40V, Negative-QTOFsplash10-014r-9000000000-c93e5ef82fefaca522202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3(2H)-furanone 10V, Negative-QTOFsplash10-03di-0900000000-5cc7bac41d95c70e36912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3(2H)-furanone 20V, Negative-QTOFsplash10-01ox-9200000000-671ce03abf3d31226b7f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3(2H)-furanone 40V, Negative-QTOFsplash10-00kf-9000000000-ea6dc3cd364b46907c772021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3(2H)-furanone 10V, Positive-QTOFsplash10-03y3-9200000000-26dffa7237a7ff9663fb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3(2H)-furanone 20V, Positive-QTOFsplash10-0006-9000000000-71f39ea33a48b178d0bd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-3(2H)-furanone 40V, Positive-QTOFsplash10-0006-9000000000-af0d9d8a0830fb4d19a02021-09-22Wishart 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
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009313
KNApSAcK IDC00052712
Chemspider ID77321
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85730
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .