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Showing metabocard for 8-Methoxycoumarin (HMDB0303033)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 22:46:30 UTC
Update Date2021-09-23 22:46:33 UTC
HMDB IDHMDB0303033
Secondary Accession NumbersNone
Metabolite Identification
Common Name8-Methoxycoumarin
Description8-methoxycoumarin, also known as 8-methoxy chromen-2-one, belongs to coumarins and derivatives class of compounds. Those are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). 8-methoxycoumarin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 8-methoxycoumarin can be found in common wheat, which makes 8-methoxycoumarin a potential biomarker for the consumption of this food product. 8-methoxycoumarin is found in Herniaria glabra, Ayapana triplinervis and in species of the genus Prunus (P. mahaleb, P. pensylvanica, and P. maximowiczii) .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303033 (8-Methoxycoumarin)


  Mrv1533004171520152D          

 13 14  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
  7 13  2  0  0  0  0
M  END
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3D MOL for HMDB0303033 (8-Methoxycoumarin)

HMDB0303033
     RDKit          3D
8-Methoxycoumarin
 21 22  0  0  0  0  0  0  0  0999 V2000
    3.3493    0.6738   -0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885    0.9255   -0.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -0.0039   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593   -1.3397   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -2.2715   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -1.8252    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495   -0.5029   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -0.0163   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    1.3269   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    2.1749   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    3.4213   -0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922    1.6861   -0.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113    0.4148   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    1.5824   -0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -0.1579   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092    0.4480   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -1.6516   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902   -3.3169    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838   -2.5312    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657   -0.7067    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    1.6703   -0.1334 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
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  3  1  0
 13  7  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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3D SDF for HMDB0303033 (8-Methoxycoumarin)


  Mrv1533004171520152D          

 13 14  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
  7 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303033

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC2=C1OC(=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O3/c1-12-8-4-2-3-7-5-6-9(11)13-10(7)8/h2-6H,1H3

> <INCHI_KEY>
ODRDTKMYQDXVGG-UHFFFAOYSA-N

> <FORMULA>
C10H8O3

> <MOLECULAR_WEIGHT>
176.171

> <EXACT_MASS>
176.047344118

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.2531862214637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methoxy-2H-chromen-2-one

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.6256883496666668

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.901556513190347

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
48.011800000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-methoxychromen-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303033 (8-Methoxycoumarin)

HMDB0303033
     RDKit          3D
8-Methoxycoumarin
 21 22  0  0  0  0  0  0  0  0999 V2000
    3.3493    0.6738   -0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885    0.9255   -0.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -0.0039   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593   -1.3397   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -2.2715   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -1.8252    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495   -0.5029   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -0.0163   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    1.3269   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    2.1749   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    3.4213   -0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922    1.6861   -0.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113    0.4148   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    1.5824   -0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -0.1579   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092    0.4480   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -1.6516   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902   -3.3169    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838   -2.5312    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657   -0.7067    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    1.6703   -0.1334 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
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13  3  1  0
 13  7  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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PDB for HMDB0303033 (8-Methoxycoumarin)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    3    7                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0303033 (8-Methoxycoumarin)

COMPND    HMDB0303033
HETATM    1  C1  UNL     1       3.349   0.674  -0.692  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.989   0.925  -0.596  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.997  -0.004  -0.380  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.259  -1.340  -0.231  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.234  -2.271  -0.012  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.063  -1.825   0.053  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.350  -0.503  -0.092  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.629  -0.016  -0.033  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.858   1.327  -0.187  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.800   2.175  -0.398  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.026   3.421  -0.539  1.00  0.00           O  
HETATM   12  O3  UNL     1      -0.592   1.686  -0.449  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.311   0.415  -0.310  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.885   1.582  -0.287  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.658  -0.158  -0.014  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.709   0.448  -1.715  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.297  -1.652  -0.289  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.490  -3.317   0.100  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.884  -2.531   0.224  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.466  -0.707   0.136  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.888   1.670  -0.133  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   19
CONECT    7    8   13   13
CONECT    8    9    9   20
CONECT    9   10   21
CONECT   10   11   11   12
CONECT   12   13
END
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SMILES for HMDB0303033 (8-Methoxycoumarin)

COC1=CC=CC2=C1OC(=O)C=C2
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INCHI for HMDB0303033 (8-Methoxycoumarin)

InChI=1S/C10H8O3/c1-12-8-4-2-3-7-5-6-9(11)13-10(7)8/h2-6H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
8-Methoxychromen-2-oneMeSH
8-Methoxy chromen-2-oneMeSH
Chemical FormulaC10H8O3
Average Molecular Weight176.171
Monoisotopic Molecular Weight176.047344118
IUPAC Name8-methoxy-2H-chromen-2-one
Traditional Name8-methoxychromen-2-one
CAS Registry NumberNot Available
SMILES
COC1=CC=CC2=C1OC(=O)C=C2
InChI Identifier
InChI=1S/C10H8O3/c1-12-8-4-2-3-7-5-6-9(11)13-10(7)8/h2-6H,1H3
InChI KeyODRDTKMYQDXVGG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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
logP1.76ALOGPS
logP1.63ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.01 m³·mol⁻¹ChemAxon
Polarizability17.25 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+134.85532859911
AllCCS[M+H-H2O]+130.22432859911
AllCCS[M+Na]+140.4232859911
AllCCS[M+NH4]+139.17432859911
AllCCS[M-H]-134.51932859911
AllCCS[M+Na-2H]-134.81532859911
AllCCS[M+HCOO]-135.2232859911
DeepCCS[M+H]+136.59730932474
DeepCCS[M-H]-133.04930932474
DeepCCS[M-2H]-170.23630932474
DeepCCS[M+Na]+145.77530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methoxycoumarin 10V, Positive-QTOFsplash10-004i-0900000000-62bbaee112130e94cb062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methoxycoumarin 20V, Positive-QTOFsplash10-004i-0900000000-0dca0bad924c6d2337ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methoxycoumarin 40V, Positive-QTOFsplash10-0fba-4900000000-0c786789ac2f2ff9109f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methoxycoumarin 10V, Negative-QTOFsplash10-004i-0900000000-c7370c144a22fb9d43b92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methoxycoumarin 20V, Negative-QTOFsplash10-004i-0900000000-e16cafbde4b3b452a3622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methoxycoumarin 40V, Negative-QTOFsplash10-0fai-3900000000-493894e623aeeda9354b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methoxycoumarin 10V, Positive-QTOFsplash10-004i-0900000000-00ffe2c25b8beb0eeaa02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methoxycoumarin 20V, Positive-QTOFsplash10-0059-0900000000-0b3a56b135b5e5142f1f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methoxycoumarin 40V, Positive-QTOFsplash10-0560-8900000000-1d8c0103d2dbc4be65092021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methoxycoumarin 10V, Negative-QTOFsplash10-004i-0900000000-693f8014c5adb398a51a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methoxycoumarin 20V, Negative-QTOFsplash10-004i-0900000000-1e5aaa988c9a20fd73b92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Methoxycoumarin 40V, Negative-QTOFsplash10-00kb-1900000000-82e1c9470475560d687f2021-10-21Wishart 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 IDFDB007385
KNApSAcK IDNot Available
Chemspider ID453693
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