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Showing metabocard for Mesifurane (HMDB0034230)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:02:02 UTC
Update Date2023-02-21 17:24:02 UTC
HMDB IDHMDB0034230
Secondary Accession Numbers
  • HMDB34230
Metabolite Identification
Common NameMesifurane
DescriptionMesifurane belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. Mesifurane is a mildew, sweet, and caramel tasting compound. Mesifurane has been detected, but not quantified in, fruits. This could make mesifurane a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Mesifurane.
Structure
Data?1677000242
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034230 (Mesifurane)


  Mrv0541 05061307402D          

 10 10  0  0  0  0            999 V2000
    2.0198    0.8843    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
   -1.4974    0.3323    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    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034230 (Mesifurane)

HMDB0034230
     RDKit          3D
Mesifurane
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.7451   -1.0115    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517   -0.2860    1.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -0.0441    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    1.0823    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    2.3097   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    0.9325   -0.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876   -0.1768    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250   -0.8731   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -1.0166    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819   -2.2536    0.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074   -0.4890   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -1.1082    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -2.0401    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    3.2004   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    2.4776    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    2.2231   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    0.1933    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -0.1517   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -1.7005   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989   -1.2676    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
Download

3D SDF for HMDB0034230 (Mesifurane)


  Mrv0541 05061307402D          

 10 10  0  0  0  0            999 V2000
    2.0198    0.8843    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
   -1.4974    0.3323    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    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034230

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C)OC(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3

> <INCHI_KEY>
SIMKGHMLPVDSJE-UHFFFAOYSA-N

> <FORMULA>
C7H10O3

> <MOLECULAR_WEIGHT>
142.1525

> <EXACT_MASS>
142.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.382969975909845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.32159008333333305

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.17602709585046

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6561718916541315

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
38.04390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034230 (Mesifurane)

HMDB0034230
     RDKit          3D
Mesifurane
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.7451   -1.0115    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517   -0.2860    1.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171   -0.0441    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    1.0823    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    2.3097   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    0.9325   -0.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876   -0.1768    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250   -0.8731   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -1.0166    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819   -2.2536    0.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074   -0.4890   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -1.1082    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -2.0401    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    3.2004   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    2.4776    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    2.2231   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    0.1933    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -0.1517   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -1.7005   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989   -1.2676    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0034230 (Mesifurane)

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       3.770   1.651   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      -2.795   0.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   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       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    9                                                            
CONECT    4    1    6   10                                                  
CONECT    5    2    7   10                                                  
CONECT    6    4    7    8                                                  
CONECT    7    5    6    9                                                  
CONECT    8    6                                                            
CONECT    9    3    7                                                       
CONECT   10    4    5                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0034230 (Mesifurane)

COMPND    HMDB0034230
HETATM    1  C1  UNL     1       2.745  -1.012   0.500  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.752  -0.286   1.165  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.517  -0.044   0.578  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.100   1.082   0.016  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.937   2.310  -0.070  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.202   0.933  -0.462  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.788  -0.177   0.185  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.825  -0.873  -0.620  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.589  -1.017   0.466  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.482  -2.254   0.588  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.007  -0.489  -0.447  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.621  -1.108   1.175  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.335  -2.040   0.293  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.339   3.200  -0.347  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.401   2.478   0.945  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.758   2.223  -0.791  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.183   0.193   1.155  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.396  -0.152  -1.262  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.450  -1.701  -1.231  1.00  0.00           H  
HETATM   20  H10 UNL     1      -3.599  -1.268   0.100  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5    6
CONECT    5   14   15   16
CONECT    6    7
CONECT    7    8    9   17
CONECT    8   18   19   20
CONECT    9   10   10
END
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SMILES for HMDB0034230 (Mesifurane)

COC1=C(C)OC(C)C1=O
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INCHI for HMDB0034230 (Mesifurane)

InChI=1S/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,5-Dimethyl 4-methoxy furan-3-oneHMDB
2,5-Dimethyl-4-methoxy-2,3-dihydro-3-furanoneHMDB
2,5-Dimethyl-4-methoxy-3(2H)-furanoneHMDB, MeSH
3(2H)-Furanone, 2,5-dimethyl-4-methoxyHMDB
4-Methoxy-2,5-dimethyl-2,3-dihydrofuran-3-oneHMDB
4-Methoxy-2,5-dimethyl-3(2H)-furanoneHMDB, MeSH
4-Methoxy-2,5-dimethylfuran-3(2H)-oneHMDB
FEMA 3664HMDB
MesifuranHMDB
O-MethylfuraneolHMDB
DMMF CPDMeSH, HMDB
Chemical FormulaC7H10O3
Average Molecular Weight142.1525
Monoisotopic Molecular Weight142.062994186
IUPAC Name4-methoxy-2,5-dimethyl-2,3-dihydrofuran-3-one
Traditional Name4-methoxy-2,5-dimethyl-2H-furan-3-one
CAS Registry Number4077-47-8
SMILES
COC1=C(C)OC(C)C1=O
InChI Identifier
InChI=1S/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3
InChI KeySIMKGHMLPVDSJE-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 locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point221.00 to 222.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility24410 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.269 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility152 g/LALOGPS
logP0.43ALOGPS
logP0.32ChemAxon
logS0.03ALOGPS
pKa (Strongest Acidic)8.18ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.04 m³·mol⁻¹ChemAxon
Polarizability14.38 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]+132.10731661259
DarkChem[M-H]-128.00631661259
DeepCCS[M+H]+135.58930932474
DeepCCS[M-H]-131.84830932474
DeepCCS[M-2H]-169.03430932474
DeepCCS[M+Na]+144.36830932474
AllCCS[M+H]+130.832859911
AllCCS[M+H-H2O]+126.332859911
AllCCS[M+NH4]+135.132859911
AllCCS[M+Na]+136.332859911
AllCCS[M-H]-128.832859911
AllCCS[M+Na-2H]-130.632859911
AllCCS[M+HCOO]-132.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MesifuraneCOC1=C(C)OC(C)C1=O1618.9Standard polar33892256
MesifuraneCOC1=C(C)OC(C)C1=O992.0Standard non polar33892256
MesifuraneCOC1=C(C)OC(C)C1=O1049.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Mesifurane,1TMS,isomer #1COC1=C(C)OC(C)=C1O[Si](C)(C)C1244.1Semi standard non polar33892256
Mesifurane,1TMS,isomer #1COC1=C(C)OC(C)=C1O[Si](C)(C)C1299.1Standard non polar33892256
Mesifurane,1TBDMS,isomer #1COC1=C(C)OC(C)=C1O[Si](C)(C)C(C)(C)C1495.5Semi standard non polar33892256
Mesifurane,1TBDMS,isomer #1COC1=C(C)OC(C)=C1O[Si](C)(C)C(C)(C)C1496.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Mesifurane GC-MS (Non-derivatized) - 70eV, Positivesplash10-00xs-9100000000-70c7d96673888cf7153e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mesifurane 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 - Mesifurane 10V, Positive-QTOFsplash10-0006-0900000000-96041d3e7b9e509669d32015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mesifurane 20V, Positive-QTOFsplash10-0006-3900000000-f393b47f20abc98d87522015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mesifurane 40V, Positive-QTOFsplash10-05xv-9100000000-1530efdfde178d0c52ae2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mesifurane 10V, Negative-QTOFsplash10-0006-1900000000-63bd61312fa7480057682015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mesifurane 20V, Negative-QTOFsplash10-0006-0900000000-597d2aedc6ce435c8b4b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mesifurane 40V, Negative-QTOFsplash10-0gb9-9100000000-e762db83470b78aba4352015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mesifurane 10V, Negative-QTOFsplash10-0006-0900000000-85d0a280c7f5a1bd1cda2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mesifurane 20V, Negative-QTOFsplash10-0006-9000000000-ef4b1ee7a42d0ff86a012021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mesifurane 40V, Negative-QTOFsplash10-00l6-9000000000-cda6f5debcbdf45c92ec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mesifurane 10V, Positive-QTOFsplash10-0006-9600000000-88c12d56e1e21abfb1212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mesifurane 20V, Positive-QTOFsplash10-006x-9200000000-ae47c9fb31c272e95e6b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mesifurane 40V, Positive-QTOFsplash10-0006-9200000000-8f6293982824844fbbf12021-09-22Wishart 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 IDFDB012541
KNApSAcK IDNot Available
Chemspider ID55261
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61325
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1008111
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.. .