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Showing metabocard for 3,5-Dihydroxy-4-methoxybenzaldehyde (HMDB0301768)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-22 20:56:29 UTC
Update Date2021-09-22 20:56:29 UTC
HMDB IDHMDB0301768
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,5-Dihydroxy-4-methoxybenzaldehyde
Description3,5-dihydroxy-4-methoxybenzaldehyde is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 3,5-dihydroxy-4-methoxybenzaldehyde is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3,5-dihydroxy-4-methoxybenzaldehyde can be found in date, which makes 3,5-dihydroxy-4-methoxybenzaldehyde a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301768 (3,5-Dihydroxy-4-methoxybenzaldehyde)


  Mrv0541 02241214282D          

 12 12  0  0  0  0            999 V2000
   -0.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0301768 (3,5-Dihydroxy-4-methoxybenzaldehyde)

HMDB0301768
     RDKit          3D
3,5-Dihydroxy-4-methoxybenzaldehyde
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.1226   -0.1140    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -0.2014   -0.8123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394   -0.1126   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892    1.0983   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873    2.2530   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706    1.1918   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656    0.0498    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    0.1522    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964   -0.8490    0.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570   -1.1639    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -1.2358   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861   -2.4908   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497   -1.0164    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523    0.7856    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789   -0.0192   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    3.1295   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624    2.1530   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    1.1130    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -2.0593    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604   -2.6638   -0.3807 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  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 11  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
 10 19  1  0
 12 20  1  0
M  END
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3D SDF for HMDB0301768 (3,5-Dihydroxy-4-methoxybenzaldehyde)


  Mrv0541 02241214282D          

 12 12  0  0  0  0            999 V2000
   -0.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301768

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c1-12-8-6(10)2-5(4-9)3-7(8)11/h2-4,10-11H,1H3

> <INCHI_KEY>
UAFQVVYJCLAIGY-UHFFFAOYSA-N

> <FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.1467

> <EXACT_MASS>
168.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.757983854526794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dihydroxy-4-methoxybenzaldehyde

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.920946251666667

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.588844613942491

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.199724438628456

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8410287435249275

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
43.067

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-4-methoxybenzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0301768 (3,5-Dihydroxy-4-methoxybenzaldehyde)

HMDB0301768
     RDKit          3D
3,5-Dihydroxy-4-methoxybenzaldehyde
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.1226   -0.1140    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -0.2014   -0.8123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394   -0.1126   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892    1.0983   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873    2.2530   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706    1.1918   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656    0.0498    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    0.1522    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964   -0.8490    0.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570   -1.1639    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -1.2358   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861   -2.4908   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497   -1.0164    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523    0.7856    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789   -0.0192   -0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    3.1295   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624    2.1530   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    1.1130    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -2.0593    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604   -2.6638   -0.3807 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  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 11  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
 10 19  1  0
 12 20  1  0
M  END
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PDB for HMDB0301768 (3,5-Dihydroxy-4-methoxybenzaldehyde)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.334   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.665   0.770   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.000  -1.539   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.665  -2.309   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -2.309   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -1.539   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.665  -2.309   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   2.309   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3   12                                                       
CONECT    5    6                                                            
CONECT    6    5    7                                                       
CONECT    7    1    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    3    8   10                                                  
CONECT   10    9                                                            
CONECT   11    2                                                            
CONECT   12    4                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0301768 (3,5-Dihydroxy-4-methoxybenzaldehyde)

COMPND    HMDB0301768
HETATM    1  C1  UNL     1      -3.123  -0.114   0.107  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.081  -0.201  -0.812  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.739  -0.113  -0.531  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.089   1.098  -0.545  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.787   2.253  -0.847  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.271   1.192  -0.260  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.966   0.050   0.039  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.389   0.152   0.336  1.00  0.00           C  
HETATM    9  O3  UNL     1       4.096  -0.849   0.620  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.357  -1.164   0.063  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.012  -1.236  -0.227  1.00  0.00           C  
HETATM   12  O4  UNL     1      -0.586  -2.491  -0.190  1.00  0.00           O  
HETATM   13  H1  UNL     1      -3.250  -1.016   0.736  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.052   0.786   0.740  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.079  -0.019  -0.481  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.290   3.129  -0.851  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.762   2.153  -0.277  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.906   1.113   0.325  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.903  -2.059   0.297  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.560  -2.664  -0.381  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5    6
CONECT    5   16
CONECT    6    7    7   17
CONECT    7    8   10
CONECT    8    9    9   18
CONECT   10   11   11   19
CONECT   11   12
CONECT   12   20
END
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SMILES for HMDB0301768 (3,5-Dihydroxy-4-methoxybenzaldehyde)

COC1=C(O)C=C(C=O)C=C1O
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INCHI for HMDB0301768 (3,5-Dihydroxy-4-methoxybenzaldehyde)

InChI=1S/C8H8O4/c1-12-8-6(10)2-5(4-9)3-7(8)11/h2-4,10-11H,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H8O4
Average Molecular Weight168.1467
Monoisotopic Molecular Weight168.042258744
IUPAC Name3,5-dihydroxy-4-methoxybenzaldehyde
Traditional Name3,5-dihydroxy-4-methoxybenzaldehyde
CAS Registry Number29865-85-8
SMILES
COC1=C(O)C=C(C=O)C=C1O
InChI Identifier
InChI=1S/C8H8O4/c1-12-8-6(10)2-5(4-9)3-7(8)11/h2-4,10-11H,1H3
InChI KeyUAFQVVYJCLAIGY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Hydroxybenzaldehyde
  • Phenoxy compound
  • Anisole
  • Benzaldehyde
  • Methoxybenzene
  • Resorcinol
  • Phenol ether
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Aryl-aldehyde
  • Monocyclic benzene moiety
  • Ether
  • Organooxygen compound
  • Aldehyde
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP0.97ALOGPS
logP0.92ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)9.2ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.07 m³·mol⁻¹ChemAxon
Polarizability15.76 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+136.1132859911
AllCCS[M+H-H2O]+131.73932859911
AllCCS[M+Na]+141.35832859911
AllCCS[M+NH4]+140.18332859911
AllCCS[M-H]-132.74932859911
AllCCS[M+Na-2H]-133.80432859911
AllCCS[M+HCOO]-135.0332859911
DeepCCS[M+H]+136.55830932474
DeepCCS[M-H]-133.86130932474
DeepCCS[M-2H]-170.28630932474
DeepCCS[M+Na]+145.5930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dihydroxy-4-methoxybenzaldehyde 10V, Positive-QTOFsplash10-014i-0900000000-d485db830e899c49f16d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dihydroxy-4-methoxybenzaldehyde 20V, Positive-QTOFsplash10-014i-0900000000-574461522ee8d8231f7e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dihydroxy-4-methoxybenzaldehyde 40V, Positive-QTOFsplash10-0uk9-4900000000-03595efed46f514767f12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dihydroxy-4-methoxybenzaldehyde 10V, Negative-QTOFsplash10-014i-0900000000-0baf3d2aef82ee0680da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dihydroxy-4-methoxybenzaldehyde 20V, Negative-QTOFsplash10-014i-0900000000-558ae0b1a9b4f86ddef42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dihydroxy-4-methoxybenzaldehyde 40V, Negative-QTOFsplash10-0udi-6900000000-9941a8aeab193651cc4f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dihydroxy-4-methoxybenzaldehyde 10V, Positive-QTOFsplash10-00kf-0900000000-22eae0d291551bff6db92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dihydroxy-4-methoxybenzaldehyde 20V, Positive-QTOFsplash10-014i-2900000000-ead440b096cb39dd4ec02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dihydroxy-4-methoxybenzaldehyde 40V, Positive-QTOFsplash10-00kr-9000000000-62c7eae0621abfffaf7a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dihydroxy-4-methoxybenzaldehyde 10V, Negative-QTOFsplash10-014i-0900000000-930f9ca2cc854ecca14e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dihydroxy-4-methoxybenzaldehyde 20V, Negative-QTOFsplash10-014r-0900000000-5a9b38c723b6606132fd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dihydroxy-4-methoxybenzaldehyde 40V, Negative-QTOFsplash10-0006-9000000000-ed6b140dac67b5cae5932021-10-21Wishart 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 IDFDB000821
KNApSAcK IDNot Available
Chemspider ID13194570
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12928004
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