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Showing metabocard for 2,4-Dimethylquinoline (HMDB0302385)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:23:15 UTC
Update Date2021-09-23 17:23:15 UTC
HMDB IDHMDB0302385
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,4-Dimethylquinoline
Description2,4-dimethylquinoline belongs to quinolines and derivatives class of compounds. Those are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. 2,4-dimethylquinoline is practically insoluble (in water) and a very strong basic compound (based on its pKa). 2,4-dimethylquinoline can be found in tea, which makes 2,4-dimethylquinoline a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302385 (2,4-Dimethylquinoline)


  Mrv1652304272018302D          

 12 13  0  0  0  0            999 V2000
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7144    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   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    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
   -1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302385 (2,4-Dimethylquinoline)

HMDB0302385
     RDKit          3D
2,4-Dimethylquinoline
 23 24  0  0  0  0  0  0  0  0999 V2000
    3.3984   -0.7146   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566   -0.3768   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063    0.9199   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    1.2370   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    2.6273   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431    0.1904   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075    0.3910   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448   -0.6993   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -1.9896    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -2.1808    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -1.0949   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638   -1.3767    0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7560   -0.6625   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520   -1.7370    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732   -0.0447    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    1.7471   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    2.8572    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    2.8246   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089    3.3202   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    1.3858   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132   -0.5646   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335   -2.8548    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -3.2041    0.1795 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 11  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
M  END
Download

3D SDF for HMDB0302385 (2,4-Dimethylquinoline)


  Mrv1652304272018302D          

 12 13  0  0  0  0            999 V2000
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.7144    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   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    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
   -1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302385

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC2=CC=CC=C2C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11N/c1-8-7-9(2)12-11-6-4-3-5-10(8)11/h3-7H,1-2H3

> <INCHI_KEY>
ZTNANFDSJRRZRJ-UHFFFAOYSA-N

> <FORMULA>
C11H11N

> <MOLECULAR_WEIGHT>
157.2117

> <EXACT_MASS>
157.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.261073323699897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dimethylquinoline

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.7756920296666667

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.943055286688132

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
49.612

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethylquinoline

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302385 (2,4-Dimethylquinoline)

HMDB0302385
     RDKit          3D
2,4-Dimethylquinoline
 23 24  0  0  0  0  0  0  0  0999 V2000
    3.3984   -0.7146   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566   -0.3768   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063    0.9199   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    1.2370   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    2.6273   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431    0.1904   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075    0.3910   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448   -0.6993   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -1.9896    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -2.1808    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -1.0949   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638   -1.3767    0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7560   -0.6625   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520   -1.7370    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732   -0.0447    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    1.7471   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    2.8572    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    2.8246   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089    3.3202   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    1.3858   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132   -0.5646   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335   -2.8548    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -3.2041    0.1795 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 11  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
M  END
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PDB for HMDB0302385 (2,4-Dimethylquinoline)

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      -0.770   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.390   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       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      -3.080   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.850   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -3.080   0.000   0.000  0.00  0.00           N+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   10                                                       
CONECT    6    4   11                                                       
CONECT    7    8    9                                                       
CONECT    8    1    7   10                                                  
CONECT    9    2    7   12                                                  
CONECT   10    5    8   11                                                  
CONECT   11    6   10   12                                                  
CONECT   12    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0302385 (2,4-Dimethylquinoline)

COMPND    HMDB0302385
HETATM    1  C1  UNL     1       3.398  -0.715  -0.058  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.957  -0.377  -0.088  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.506   0.920  -0.209  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.157   1.237  -0.237  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.334   2.627  -0.367  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.743   0.190  -0.138  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.108   0.391  -0.156  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.945  -0.699  -0.053  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.478  -1.990   0.068  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.115  -2.181   0.084  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.252  -1.095  -0.019  1.00  0.00           C  
HETATM   12  N1  UNL     1       1.064  -1.377   0.007  1.00  0.00           N  
HETATM   13  H1  UNL     1       3.756  -0.663  -1.115  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.552  -1.737   0.301  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.973  -0.045   0.614  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.203   1.747  -0.287  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.185   2.857   0.293  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.554   2.825  -1.444  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.509   3.320  -0.101  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.497   1.386  -0.249  1.00  0.00           H  
HETATM   21  H9  UNL     1      -4.013  -0.565  -0.064  1.00  0.00           H  
HETATM   22  H10 UNL     1      -3.133  -2.855   0.149  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.718  -3.204   0.180  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3   12
CONECT    3    4   16
CONECT    4    5    6    6
CONECT    5   17   18   19
CONECT    6    7   11
CONECT    7    8    8   20
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   11   23
CONECT   11   12   12
END
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SMILES for HMDB0302385 (2,4-Dimethylquinoline)

CC1=NC2=CC=CC=C2C(C)=C1
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INCHI for HMDB0302385 (2,4-Dimethylquinoline)

InChI=1S/C11H11N/c1-8-7-9(2)12-11-6-4-3-5-10(8)11/h3-7H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
24-DimethylquinolineChEMBL
24-Dimethyl-quinolineChEMBL
Chemical FormulaC11H11N
Average Molecular Weight157.2117
Monoisotopic Molecular Weight157.089149357
IUPAC Name2,4-dimethylquinoline
Traditional Name2,4-dimethylquinoline
CAS Registry NumberNot Available
SMILES
CC1=NC2=CC=CC=C2C(C)=C1
InChI Identifier
InChI=1S/C11H11N/c1-8-7-9(2)12-11-6-4-3-5-10(8)11/h3-7H,1-2H3
InChI KeyZTNANFDSJRRZRJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassNot Available
Direct ParentQuinolines and derivatives
Alternative Parents
Substituents
  • Quinoline
  • Methylpyridine
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
logP2.96ALOGPS
logP2.78ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)5.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity49.61 m³·mol⁻¹ChemAxon
Polarizability18.26 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+129.10632859911
AllCCS[M+H-H2O]+124.30432859911
AllCCS[M+Na]+134.88132859911
AllCCS[M+NH4]+133.58832859911
AllCCS[M-H]-133.48532859911
AllCCS[M+Na-2H]-134.02432859911
AllCCS[M+HCOO]-134.69532859911
DeepCCS[M+H]+134.69930932474
DeepCCS[M-H]-131.10430932474
DeepCCS[M-2H]-168.67530932474
DeepCCS[M+Na]+144.21430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylquinoline 10V, Positive-QTOFsplash10-0a4i-0900000000-399d4cf94078c01fb7572016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylquinoline 20V, Positive-QTOFsplash10-0a4i-0900000000-b50e7c07ab47f94709ef2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylquinoline 40V, Positive-QTOFsplash10-0006-1900000000-9e538f46b50f84ecf6142016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylquinoline 10V, Negative-QTOFsplash10-0a4i-0900000000-9cf1befa3ad88f4ac9752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylquinoline 20V, Negative-QTOFsplash10-0a4i-0900000000-e94c6982eb08e23e4adc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylquinoline 40V, Negative-QTOFsplash10-0006-0900000000-42626eb7bc110bf069b92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylquinoline 10V, Positive-QTOFsplash10-0a4i-0900000000-2f7d7fa0b6008e9e6a4c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylquinoline 20V, Positive-QTOFsplash10-0a4i-0900000000-2f7d7fa0b6008e9e6a4c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylquinoline 40V, Positive-QTOFsplash10-0udi-1900000000-f002a78773703fdcd3542021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylquinoline 10V, Negative-QTOFsplash10-0a4i-0900000000-822bcea8a176c5a2edda2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylquinoline 20V, Negative-QTOFsplash10-0a4i-0900000000-822bcea8a176c5a2edda2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethylquinoline 40V, Negative-QTOFsplash10-0a4i-1900000000-37509947184b6ff6237f2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB004387
KNApSAcK IDNot Available
Chemspider ID13879
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available