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Showing metabocard for tropinone (HMDB0304521)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 10:25:01 UTC
Update Date2021-09-24 10:25:01 UTC
HMDB IDHMDB0304521
Secondary Accession NumbersNone
Metabolite Identification
Common Nametropinone
DescriptionTropinone, also known as 3-tropanone, is a member of the class of compounds known as tropane alkaloids. Tropane alkaloids are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane. Tropinone is soluble (in water) and an extremely weak acidic compound (based on its pKa). Tropinone can be found in a number of food items such as walnut, japanese persimmon, komatsuna, and chicory roots, which makes tropinone a potential biomarker for the consumption of these food products. Tropinone is an alkaloid, famously synthesised in 1917 by Robert Robinson as a synthetic precursor to atropine, a scarce commodity during World War I. Tropinone and the alkaloids cocaine and atropine all share the same tropane core structure. Its corresponding conjugate acid at pH 7.3 major species is known as tropiniumone .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304521 (tropinone)


  Mrv1533004201500252D          

 10 11  0  0  0  0            999 V2000
    2.1787    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941   -0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    0.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    0.7432    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  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
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
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3D MOL for HMDB0304521 (tropinone)

HMDB0304521
     RDKit          3D
tropinone
 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.9343   -0.0418   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -0.1224   -0.8271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153   -1.1187    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -0.3573    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678    0.9742    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306    1.0839   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    1.0980   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -0.3254   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -0.6227   -1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811   -1.3547    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    0.6045   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686   -1.0757   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613    0.2341   -2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9039   -2.0148    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   -0.8484    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475   -0.1762    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    0.9070    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    1.8003    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247    2.0056   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    1.6652    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    1.4858   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719   -1.4708    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324   -2.3298   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6  2  1  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
M  END
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3D SDF for HMDB0304521 (tropinone)


  Mrv1533004201500252D          

 10 11  0  0  0  0            999 V2000
    2.1787    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941   -0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    0.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    0.7432    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  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
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304521

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C2CCC1CC(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3

> <INCHI_KEY>
QQXLDOJGLXJCSE-UHFFFAOYSA-N

> <FORMULA>
C8H13NO

> <MOLECULAR_WEIGHT>
139.198

> <EXACT_MASS>
139.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.349089992537607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-methyl-8-azabicyclo[3.2.1]octan-3-one

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.6984643986666668

> <ALOGPS_LOGS>
0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.021842379431376

> <JCHEM_PKA_STRONGEST_BASIC>
8.88081978563471

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
39.344899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tropanone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0304521 (tropinone)

HMDB0304521
     RDKit          3D
tropinone
 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.9343   -0.0418   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -0.1224   -0.8271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153   -1.1187    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -0.3573    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678    0.9742    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306    1.0839   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    1.0980   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -0.3254   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -0.6227   -1.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811   -1.3547    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    0.6045   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686   -1.0757   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613    0.2341   -2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9039   -2.0148    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   -0.8484    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475   -0.1762    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    0.9070    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    1.8003    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247    2.0056   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    1.6652    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    1.4858   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719   -1.4708    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3324   -2.3298   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6  2  1  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
M  END
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PDB for HMDB0304521 (tropinone)

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       4.067   0.476   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.602  -0.000   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.170   1.730   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.966   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.966  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.170  -1.730   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.671  -1.388   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.339  -0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.879  -0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.671   1.387   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0304521 (tropinone)

COMPND    HMDB0304521
HETATM    1  C1  UNL     1      -1.934  -0.042  -1.222  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.573  -0.122  -0.827  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.315  -1.119   0.200  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.756  -0.357   1.445  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.068   0.974   1.220  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.031   1.084  -0.277  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.453   1.098  -0.674  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.909  -0.325  -0.556  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.939  -0.623  -1.127  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.181  -1.355   0.203  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.570   0.605  -0.610  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.369  -1.076  -1.174  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.961   0.234  -2.307  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.904  -2.015   0.014  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.478  -0.848   2.373  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.847  -0.176   1.323  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.932   0.907   1.681  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.598   1.800   1.706  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.525   2.006  -0.634  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.029   1.665   0.081  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.582   1.486  -1.706  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.572  -1.471   1.215  1.00  0.00           H  
HETATM   23  H13 UNL     1       1.332  -2.330  -0.345  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    6
CONECT    3    4   10   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7   19
CONECT    7    8   20   21
CONECT    8    9    9   10
CONECT   10   22   23
END
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SMILES for HMDB0304521 (tropinone)

CN1C2CCC1CC(=O)C2
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INCHI for HMDB0304521 (tropinone)

InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-TropanoneKegg
3-Tropinone hydrobromideMeSH
3-Tropinone hydrochlorideMeSH
3-TropinoneMeSH
Chemical FormulaC8H13NO
Average Molecular Weight139.198
Monoisotopic Molecular Weight139.099714043
IUPAC Name8-methyl-8-azabicyclo[3.2.1]octan-3-one
Traditional Nametropanone
CAS Registry NumberNot Available
SMILES
CN1C2CCC1CC(=O)C2
InChI Identifier
InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3
InChI KeyQQXLDOJGLXJCSE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassTropane alkaloids
Sub ClassNot Available
Direct ParentTropane alkaloids
Alternative Parents
Substituents
  • Tropane alkaloid
  • Piperidinone
  • Piperidine
  • N-alkylpyrrolidine
  • Pyrrolidine
  • Ketone
  • Tertiary amine
  • Tertiary aliphatic amine
  • Cyclic ketone
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Amine
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
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
logP0.44ALOGPS
logP0.7ChemAxon
logS0.59ALOGPS
pKa (Strongest Acidic)18.02ChemAxon
pKa (Strongest Basic)8.88ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.34 m³·mol⁻¹ChemAxon
Polarizability15.35 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]+132.55432859911
AllCCS[M+H-H2O]+128.02232859911
AllCCS[M+Na]+138.032859911
AllCCS[M+NH4]+136.7832859911
AllCCS[M-H]-130.98632859911
AllCCS[M+Na-2H]-132.41132859911
AllCCS[M+HCOO]-134.03532859911
DeepCCS[M+H]+130.99830932474
DeepCCS[M-H]-128.83430932474
DeepCCS[M-2H]-164.75330932474
DeepCCS[M+Na]+139.57430932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
tropinone,1TMS,isomer #1CN1C2C=C(O[Si](C)(C)C)CC1CC21330.3Semi standard non polar33892256
tropinone,1TMS,isomer #1CN1C2C=C(O[Si](C)(C)C)CC1CC21255.9Standard non polar33892256
tropinone,1TMS,isomer #1CN1C2C=C(O[Si](C)(C)C)CC1CC21774.8Standard polar33892256
tropinone,1TBDMS,isomer #1CN1C2C=C(O[Si](C)(C)C(C)(C)C)CC1CC21560.5Semi standard non polar33892256
tropinone,1TBDMS,isomer #1CN1C2C=C(O[Si](C)(C)C(C)(C)C)CC1CC21455.2Standard non polar33892256
tropinone,1TBDMS,isomer #1CN1C2C=C(O[Si](C)(C)C(C)(C)C)CC1CC21946.4Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - tropinone 10V, Negative-QTOFsplash10-000i-0900000000-a877ff03590c86a648fd2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - tropinone 20V, Negative-QTOFsplash10-000i-0900000000-8a9b312848841ec9002c2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - tropinone 40V, Negative-QTOFsplash10-059f-7900000000-50c6dde7c3e39b02fd702015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - tropinone 10V, Negative-QTOFsplash10-000i-0900000000-46122e7c9ba4f80060de2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - tropinone 20V, Negative-QTOFsplash10-000i-9800000000-b9d007da5d9bec775b7c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - tropinone 40V, Negative-QTOFsplash10-059f-7900000000-178a71ca5a42124934282021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - tropinone 10V, Positive-QTOFsplash10-0006-0900000000-be6e1202b7466fca5a092015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - tropinone 20V, Positive-QTOFsplash10-0006-0900000000-6d11751c51bf3c5e5d832015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - tropinone 40V, Positive-QTOFsplash10-0g5a-9300000000-f40ff640cc1ffca6b6932015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - tropinone 10V, Positive-QTOFsplash10-0006-0900000000-b84bdd676204c59806b42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - tropinone 20V, Positive-QTOFsplash10-006y-3900000000-ac9fe2b8b585dbccb6952021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - tropinone 40V, Positive-QTOFsplash10-0005-9100000000-0a55381ae04e895623ad2021-10-21Wishart 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 IDFDB031231
KNApSAcK IDC00037960
Chemspider ID71370
KEGG Compound IDC00783
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