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Showing metabocard for Prenyl formate (HMDB0032490)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:05 UTC
Update Date2023-02-21 17:22:14 UTC
HMDB IDHMDB0032490
Secondary Accession Numbers
  • HMDB32490
Metabolite Identification
Common NamePrenyl formate
DescriptionPrenyl formate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Prenyl formate is a fruity and rum tasting compound. Based on a literature review very few articles have been published on Prenyl formate.
Structure
Data?1677000134
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032490 (Prenyl formate)


  Mrv0541 05061306322D          

  8  7  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  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 HMDB0032490 (Prenyl formate)

HMDB0032490
     RDKit          3D
Prenyl formate
 18 17  0  0  0  0  0  0  0  0999 V2000
    1.3876    1.2301    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -0.1436   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -0.8215   -0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -0.8133   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411   -0.2260    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -0.1983   -0.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    0.2725   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796    0.7063    1.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744    1.1528    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    1.7212   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    1.8760    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855   -1.8978   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   -0.7384   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806   -0.3506   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844   -1.8164   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -0.9537    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220    0.7248    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    0.2761   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
M  END
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3D SDF for HMDB0032490 (Prenyl formate)


  Mrv0541 05061306322D          

  8  7  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032490

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCOC=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-6(2)3-4-8-5-7/h3,5H,4H2,1-2H3

> <INCHI_KEY>
ZCROFVOAWLRGFY-UHFFFAOYSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.1424

> <EXACT_MASS>
114.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.519000635616376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbut-2-en-1-yl formate

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.2350957233333337

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.827039006333535

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
32.0405

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbut-2-en-1-yl formate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032490 (Prenyl formate)

HMDB0032490
     RDKit          3D
Prenyl formate
 18 17  0  0  0  0  0  0  0  0999 V2000
    1.3876    1.2301    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -0.1436   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -0.8215   -0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -0.8133   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411   -0.2260    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -0.1983   -0.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    0.2725   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6796    0.7063    1.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744    1.1528    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    1.7212   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    1.8760    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855   -1.8978   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   -0.7384   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806   -0.3506   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844   -1.8164   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -0.9537    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220    0.7248    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    0.2761   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
M  END
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PDB for HMDB0032490 (Prenyl formate)

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      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.540   5.335   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    4    6                                                       
CONECT    4    3    8                                                       
CONECT    5    7    8                                                       
CONECT    6    1    2    3                                                  
CONECT    7    5                                                            
CONECT    8    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0032490 (Prenyl formate)

COMPND    HMDB0032490
HETATM    1  C1  UNL     1       1.388   1.230   0.279  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.185  -0.144  -0.240  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.305  -0.822  -0.952  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.054  -0.813  -0.107  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.141  -0.226   0.594  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.176  -0.198  -0.343  1.00  0.00           O  
HETATM    7  C6  UNL     1      -3.455   0.273  -0.100  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.680   0.706   1.070  1.00  0.00           O  
HETATM    9  H1  UNL     1       1.674   1.153   1.361  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.240   1.721  -0.260  1.00  0.00           H  
HETATM   11  H3  UNL     1       0.512   1.876   0.198  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.285  -1.898  -0.628  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.134  -0.738  -2.049  1.00  0.00           H  
HETATM   14  H6  UNL     1       3.281  -0.351  -0.688  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.084  -1.816  -0.489  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.372  -0.954   1.425  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.922   0.725   1.080  1.00  0.00           H  
HETATM   18  H10 UNL     1      -4.229   0.276  -0.856  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    4    4
CONECT    3   12   13   14
CONECT    4    5   15
CONECT    5    6   16   17
CONECT    6    7
CONECT    7    8    8   18
END
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SMILES for HMDB0032490 (Prenyl formate)

CC(C)=CCOC=O
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INCHI for HMDB0032490 (Prenyl formate)

InChI=1S/C6H10O2/c1-6(2)3-4-8-5-7/h3,5H,4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Prenyl formic acidGenerator
2-Buten-1-ol, 3-methyl-, 1-formateHMDB
2-Buten-1-ol, 3-methyl-, formateHMDB
3-Methyl-2-butenyl formateHMDB
Formic acid, 3-methyl-2-butenyl esterHMDB
3-Methylbut-2-en-1-yl formic acidGenerator
Chemical FormulaC6H10O2
Average Molecular Weight114.1424
Monoisotopic Molecular Weight114.068079564
IUPAC Name3-methylbut-2-en-1-yl formate
Traditional Name3-methylbut-2-en-1-yl formate
CAS Registry Number68480-28-4
SMILES
CC(C)=CCOC=O
InChI Identifier
InChI=1S/C6H10O2/c1-6(2)3-4-8-5-7/h3,5H,4H2,1-2H3
InChI KeyZCROFVOAWLRGFY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
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 Solubility15.9 g/LALOGPS
logP1.5ALOGPS
logP1.24ChemAxon
logS-0.86ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.04 m³·mol⁻¹ChemAxon
Polarizability12.52 ųChemAxon
Number of Rings0ChemAxon
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]+123.93731661259
DarkChem[M-H]-120.02831661259
DeepCCS[M+H]+123.85730932474
DeepCCS[M-H]-121.84630932474
DeepCCS[M-2H]-157.69430932474
DeepCCS[M+Na]+132.33230932474
AllCCS[M+H]+125.932859911
AllCCS[M+H-H2O]+121.632859911
AllCCS[M+NH4]+129.932859911
AllCCS[M+Na]+131.032859911
AllCCS[M-H]-126.232859911
AllCCS[M+Na-2H]-129.532859911
AllCCS[M+HCOO]-133.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Prenyl formateCC(C)=CCOC=O1162.0Standard polar33892256
Prenyl formateCC(C)=CCOC=O808.1Standard non polar33892256
Prenyl formateCC(C)=CCOC=O882.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Prenyl formate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-9000000000-3ebaca677d9024a3e1f92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prenyl formate 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 - Prenyl formate 10V, Positive-QTOFsplash10-014i-9600000000-4d1fdddccec8c940399d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prenyl formate 20V, Positive-QTOFsplash10-014i-9000000000-1f7934e3b8c0da1ced8e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prenyl formate 40V, Positive-QTOFsplash10-0gb9-9000000000-751fdebb2b3e8e571a812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prenyl formate 10V, Negative-QTOFsplash10-03di-3900000000-1f33ddb6193b90aaedae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prenyl formate 20V, Negative-QTOFsplash10-01ox-9400000000-d2c5d9087448906de6f12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prenyl formate 40V, Negative-QTOFsplash10-0006-9000000000-d409ddbbafa59f71b1602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prenyl formate 10V, Negative-QTOFsplash10-0006-9000000000-a38355d4b34d9894e8bf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prenyl formate 20V, Negative-QTOFsplash10-0006-9000000000-d948d5d95ae14e701f572021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prenyl formate 40V, Negative-QTOFsplash10-0006-9000000000-d948d5d95ae14e701f572021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prenyl formate 10V, Positive-QTOFsplash10-014i-9000000000-68769da47de18894e8232021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prenyl formate 20V, Positive-QTOFsplash10-014i-9000000000-0451edf600452d3642be2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prenyl formate 40V, Positive-QTOFsplash10-0006-9000000000-e856dd873a1a1762b8e52021-09-25Wishart 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
  • Membrane
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 IDFDB010136
KNApSAcK IDNot Available
Chemspider ID99097
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound110373
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.. .