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Showing metabocard for 2,4-Dimethylpyridine (HMDB0032244)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:42 UTC
Update Date2023-02-21 17:21:47 UTC
HMDB IDHMDB0032244
Secondary Accession Numbers
  • HMDB32244
Metabolite Identification
Common Name2,4-Dimethylpyridine
Description2,4-Dimethylpyridine, also known as 2,4-lutidene, belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group. Based on a literature review very few articles have been published on 2,4-Dimethylpyridine.
Structure
Data?1677000107
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032244 (2,4-Dimethylpyridine)


  Mrv1652304272018112D          

  8  8  0  0  0  0            999 V2000
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    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
    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
    0.4125    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
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
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3D MOL for HMDB0032244 (2,4-Dimethylpyridine)

HMDB0032244
     RDKit          3D
2,4-Dimethylpyridine
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.2547   -1.0175   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -0.1145   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972    1.2196   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561    1.9906   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    1.4239   -0.1649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963    0.1121    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -0.4583    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   -0.6745    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -1.9151   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.3270    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454   -0.4786   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791    1.6771   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949    3.0388   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -1.5428    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    0.0219    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2964   -0.2240   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -1.7318    0.3674 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
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0032244 (2,4-Dimethylpyridine)


  Mrv1652304272018112D          

  8  8  0  0  0  0            999 V2000
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    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
    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
    0.4125    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
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032244

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(C)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3

> <INCHI_KEY>
JYYNAJVZFGKDEQ-UHFFFAOYSA-N

> <FORMULA>
C7H9N

> <MOLECULAR_WEIGHT>
107.1531

> <EXACT_MASS>
107.073499293

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.478938366725913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dimethylpyridine

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.4003649473333333

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.577633980111855

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
33.5338

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethylpyridine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032244 (2,4-Dimethylpyridine)

HMDB0032244
     RDKit          3D
2,4-Dimethylpyridine
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.2547   -1.0175   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -0.1145   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972    1.2196   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561    1.9906   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    1.4239   -0.1649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963    0.1121    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -0.4583    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   -0.6745    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -1.9151   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.3270    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454   -0.4786   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791    1.6771   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949    3.0388   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -1.5428    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617    0.0219    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2964   -0.2240   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -1.7318    0.3674 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
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0032244 (2,4-Dimethylpyridine)

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       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080   0.000   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       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.770  -1.334   0.000  0.00  0.00           N+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    4    6                                                       
CONECT    4    3    8                                                       
CONECT    5    6    7                                                       
CONECT    6    1    3    5                                                  
CONECT    7    2    5    8                                                  
CONECT    8    4    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0032244 (2,4-Dimethylpyridine)

COMPND    HMDB0032244
HETATM    1  C1  UNL     1       2.255  -1.018  -0.038  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.069  -0.115  -0.092  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.197   1.220  -0.368  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.056   1.991  -0.401  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.134   1.424  -0.165  1.00  0.00           N  
HETATM    6  C5  UNL     1      -1.296   0.112   0.110  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.655  -0.458   0.365  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.163  -0.674   0.147  1.00  0.00           C  
HETATM    9  H1  UNL     1       2.020  -1.915  -0.664  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.413  -1.327   1.005  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.145  -0.479  -0.393  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.179   1.677  -0.561  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.095   3.039  -0.611  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.544  -1.543   0.537  1.00  0.00           H  
HETATM   15  H7  UNL     1      -3.062   0.022   1.280  1.00  0.00           H  
HETATM   16  H8  UNL     1      -3.296  -0.224  -0.516  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.280  -1.732   0.367  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    8
CONECT    3    4   12
CONECT    4    5    5   13
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   14   15   16
CONECT    8   17
END
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SMILES for HMDB0032244 (2,4-Dimethylpyridine)

CC1=CC(C)=NC=C1
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INCHI for HMDB0032244 (2,4-Dimethylpyridine)

InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,4-Dimethyl-pyridineHMDB
2,4-LutideneHMDB
2,4-LutidineHMDB
alpha,gamma-DimethylpyridineHMDB
alpha,Laquo gammaraquo -dimethylpyridineHMDB
Chemical FormulaC7H9N
Average Molecular Weight107.1531
Monoisotopic Molecular Weight107.073499293
IUPAC Name2,4-dimethylpyridine
Traditional Name2,4-dimethylpyridine
CAS Registry Number108-47-4
SMILES
CC1=CC(C)=NC=C1
InChI Identifier
InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3
InChI KeyJYYNAJVZFGKDEQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassMethylpyridines
Direct ParentMethylpyridines
Alternative Parents
Substituents
  • Methylpyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-64 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility350 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility81.8 g/LALOGPS
logP1.82ALOGPS
logP1.4ChemAxon
logS-0.12ALOGPS
pKa (Strongest Basic)6.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.53 m³·mol⁻¹ChemAxon
Polarizability12.48 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]+120.93731661259
DarkChem[M-H]-118.7731661259
DeepCCS[M+H]+124.63330932474
DeepCCS[M-H]-121.75430932474
DeepCCS[M-2H]-158.40130932474
DeepCCS[M+Na]+133.27830932474
AllCCS[M+H]+117.232859911
AllCCS[M+H-H2O]+112.032859911
AllCCS[M+NH4]+122.032859911
AllCCS[M+Na]+123.332859911
AllCCS[M-H]-120.732859911
AllCCS[M+Na-2H]-123.332859911
AllCCS[M+HCOO]-126.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-DimethylpyridineCC1=CC(C)=NC=C11335.9Standard polar33892256
2,4-DimethylpyridineCC1=CC(C)=NC=C1906.0Standard non polar33892256
2,4-DimethylpyridineCC1=CC(C)=NC=C1941.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2,4-Dimethylpyridine EI-B (Non-derivatized)splash10-0a4i-9800000000-bba5b3e22cdbde808c492017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,4-Dimethylpyridine EI-B (Non-derivatized)splash10-0a4i-9800000000-bba5b3e22cdbde808c492018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dimethylpyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9700000000-ec413a58b51066105c772017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dimethylpyridine 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 - 2,4-Dimethylpyridine 10V, Positive-QTOFsplash10-0a4i-0900000000-72fe636b4e34eb0a493f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylpyridine 20V, Positive-QTOFsplash10-0a4i-3900000000-0505f75ffae93081a14f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylpyridine 40V, Positive-QTOFsplash10-015c-9100000000-a251a3b568efa34a293d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylpyridine 10V, Negative-QTOFsplash10-0a4i-0900000000-c1e1b5d1f2245ef778062015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylpyridine 20V, Negative-QTOFsplash10-0a4i-1900000000-5d9c2e825b3b600910242015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylpyridine 40V, Negative-QTOFsplash10-0a4l-9200000000-7c2ae15892091f7a5bca2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylpyridine 10V, Negative-QTOFsplash10-0a4i-0900000000-95c37ad0f0f4fd79f7e22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylpyridine 20V, Negative-QTOFsplash10-0a4i-0900000000-95c37ad0f0f4fd79f7e22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylpyridine 40V, Negative-QTOFsplash10-0aor-9500000000-9028a9d1d26ba9a2ac3f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylpyridine 10V, Positive-QTOFsplash10-0a4i-0900000000-94f0026239e7c9eac1512021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylpyridine 20V, Positive-QTOFsplash10-0a59-9300000000-bf377e3224e28209df6e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylpyridine 40V, Positive-QTOFsplash10-0gb9-9000000000-f195cb4fcbd26d8dbbb92021-09-24Wishart 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 IDFDB009331
KNApSAcK IDNot Available
Chemspider ID21132380
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7936
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.. .