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Showing metabocard for 2-Isopropylcyclopentanone (HMDB0301946)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 03:53:19 UTC
Update Date2021-09-23 03:53:19 UTC
HMDB IDHMDB0301946
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Isopropylcyclopentanone
Description2-isopropylcyclopentanone is a member of the class of compounds known as cyclic ketones. Cyclic ketones are organic compounds containing a ketone that is conjugated to a cyclic moiety. 2-isopropylcyclopentanone is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-isopropylcyclopentanone can be found in cornmint, which makes 2-isopropylcyclopentanone a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301946 (2-Isopropylcyclopentanone)


  Mrv0541 02241212142D          

  9  9  0  0  0  0            999 V2000
   -2.2688    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362    0.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013    0.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688    1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452    1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  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
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0301946 (2-Isopropylcyclopentanone)

HMDB0301946
     RDKit          3D
2-Isopropylcyclopentanone
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.1741    0.9805    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -0.0482   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701   -1.3996   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    0.0337    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892   -0.9488   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -0.4421    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    1.0472    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669    1.3239    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    2.4041   -0.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    1.7189    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253    1.4623   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    0.4457    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938    0.2132   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889   -1.9281   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -2.0695    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651   -1.2676   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -0.1089    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -1.9845    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -0.8262   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645   -0.8471   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082   -0.7188    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    1.4118   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    1.5481    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
M  END
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3D SDF for HMDB0301946 (2-Isopropylcyclopentanone)


  Mrv0541 02241212142D          

  9  9  0  0  0  0            999 V2000
   -2.2688    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362    0.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013    0.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688    1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452    1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  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
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301946

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-6(2)7-4-3-5-8(7)9/h6-7H,3-5H2,1-2H3

> <INCHI_KEY>
RKZBBVUTJFJAJR-UHFFFAOYSA-N

> <FORMULA>
C8H14O

> <MOLECULAR_WEIGHT>
126.1962

> <EXACT_MASS>
126.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.065444488204967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(propan-2-yl)cyclopentan-1-one

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.3181996393333333

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.415871994515362

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
37.3705

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-isopropylcyclopentan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0301946 (2-Isopropylcyclopentanone)

HMDB0301946
     RDKit          3D
2-Isopropylcyclopentanone
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.1741    0.9805    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -0.0482   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701   -1.3996   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    0.0337    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0892   -0.9488   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -0.4421    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    1.0472    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669    1.3239    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    2.4041   -0.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    1.7189    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253    1.4623   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8054    0.4457    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938    0.2132   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7889   -1.9281   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -2.0695    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651   -1.2676   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -0.1089    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -1.9845    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -0.8262   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645   -0.8471   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082   -0.7188    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    1.4118   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    1.5481    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
M  END
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PDB for HMDB0301946 (2-Isopropylcyclopentanone)

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      -4.235   1.750   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.481   0.845   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.005  -0.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.465  -0.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.989   0.845   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.235   3.290   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.525   1.321   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.204   2.827   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.380   0.290   0.000  0.00  0.00           C+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    7                                                  
CONECT    6    1                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0301946 (2-Isopropylcyclopentanone)

COMPND    HMDB0301946
HETATM    1  C1  UNL     1      -2.174   0.981   0.142  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.248  -0.048  -0.471  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.870  -1.400  -0.436  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.071   0.034   0.245  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.089  -0.949  -0.273  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.352  -0.442   0.435  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.208   1.047   0.334  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.767   1.324   0.011  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.382   2.404  -0.350  1.00  0.00           O  
HETATM   10  H1  UNL     1      -1.580   1.719   0.710  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.825   1.462  -0.621  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.805   0.446   0.879  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.094   0.213  -1.558  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.789  -1.928  -1.431  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.458  -2.070   0.339  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.965  -1.268  -0.277  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.024  -0.109   1.333  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.896  -1.984   0.024  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.290  -0.826  -1.352  1.00  0.00           H  
HETATM   20  H11 UNL     1       3.265  -0.847  -0.002  1.00  0.00           H  
HETATM   21  H12 UNL     1       2.208  -0.719   1.509  1.00  0.00           H  
HETATM   22  H13 UNL     1       2.870   1.412  -0.483  1.00  0.00           H  
HETATM   23  H14 UNL     1       2.432   1.548   1.293  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4   13
CONECT    3   14   15   16
CONECT    4    5    8   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9    9
END
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SMILES for HMDB0301946 (2-Isopropylcyclopentanone)

CC(C)C1CCCC1=O
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INCHI for HMDB0301946 (2-Isopropylcyclopentanone)

InChI=1S/C8H14O/c1-6(2)7-4-3-5-8(7)9/h6-7H,3-5H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H14O
Average Molecular Weight126.1962
Monoisotopic Molecular Weight126.10446507
IUPAC Name2-(propan-2-yl)cyclopentan-1-one
Traditional Name2-isopropylcyclopentan-1-one
CAS Registry NumberNot Available
SMILES
CC(C)C1CCCC1=O
InChI Identifier
InChI=1S/C8H14O/c1-6(2)7-4-3-5-8(7)9/h6-7H,3-5H2,1-2H3
InChI KeyRKZBBVUTJFJAJR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic 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
logP1.95ALOGPS
logP2.32ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.37 m³·mol⁻¹ChemAxon
Polarizability15.07 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
AllCCS[M+H]+126.89832859911
AllCCS[M+H-H2O]+122.31132859911
AllCCS[M+Na]+132.41332859911
AllCCS[M+NH4]+131.17732859911
AllCCS[M-H]-129.57232859911
AllCCS[M+Na-2H]-131.85932859911
AllCCS[M+HCOO]-134.42132859911
DeepCCS[M+H]+130.52230932474
DeepCCS[M-H]-127.74630932474
DeepCCS[M-2H]-164.27830932474
DeepCCS[M+Na]+139.17130932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Isopropylcyclopentanone,1TMS,isomer #1CC(C)C1=C(O[Si](C)(C)C)CCC11174.7Semi standard non polar33892256
2-Isopropylcyclopentanone,1TMS,isomer #1CC(C)C1=C(O[Si](C)(C)C)CCC11246.1Standard non polar33892256
2-Isopropylcyclopentanone,1TMS,isomer #1CC(C)C1=C(O[Si](C)(C)C)CCC11264.1Standard polar33892256
2-Isopropylcyclopentanone,1TMS,isomer #2CC(C)C1CCC=C1O[Si](C)(C)C1136.2Semi standard non polar33892256
2-Isopropylcyclopentanone,1TMS,isomer #2CC(C)C1CCC=C1O[Si](C)(C)C1238.4Standard non polar33892256
2-Isopropylcyclopentanone,1TMS,isomer #2CC(C)C1CCC=C1O[Si](C)(C)C1262.9Standard polar33892256
2-Isopropylcyclopentanone,1TBDMS,isomer #1CC(C)C1=C(O[Si](C)(C)C(C)(C)C)CCC11398.8Semi standard non polar33892256
2-Isopropylcyclopentanone,1TBDMS,isomer #1CC(C)C1=C(O[Si](C)(C)C(C)(C)C)CCC11440.8Standard non polar33892256
2-Isopropylcyclopentanone,1TBDMS,isomer #1CC(C)C1=C(O[Si](C)(C)C(C)(C)C)CCC11437.8Standard polar33892256
2-Isopropylcyclopentanone,1TBDMS,isomer #2CC(C)C1CCC=C1O[Si](C)(C)C(C)(C)C1355.1Semi standard non polar33892256
2-Isopropylcyclopentanone,1TBDMS,isomer #2CC(C)C1CCC=C1O[Si](C)(C)C(C)(C)C1384.4Standard non polar33892256
2-Isopropylcyclopentanone,1TBDMS,isomer #2CC(C)C1CCC=C1O[Si](C)(C)C(C)(C)C1434.2Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropylcyclopentanone 10V, Positive-QTOFsplash10-004i-2900000000-71d8a1bf3f89763fc1a12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropylcyclopentanone 20V, Positive-QTOFsplash10-057r-9300000000-490beb5e799fbbe1311c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropylcyclopentanone 40V, Positive-QTOFsplash10-0a4i-9000000000-ee1cdbbf7b6fcaa470c92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropylcyclopentanone 10V, Negative-QTOFsplash10-004i-0900000000-867ad3f7cfec86af33da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropylcyclopentanone 20V, Negative-QTOFsplash10-004i-2900000000-ccee47547157df173d1b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropylcyclopentanone 40V, Negative-QTOFsplash10-001l-9000000000-68747360e1dadceed4812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropylcyclopentanone 10V, Positive-QTOFsplash10-0a59-9600000000-fd06d6ff628845d161cb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropylcyclopentanone 20V, Positive-QTOFsplash10-0apl-9100000000-eae6882481b945c82b7d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropylcyclopentanone 40V, Positive-QTOFsplash10-05mo-9000000000-35b0f21b49c5ab8e81f72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropylcyclopentanone 10V, Negative-QTOFsplash10-056r-0900000000-cb05aaaa4a49668868b92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropylcyclopentanone 20V, Negative-QTOFsplash10-0a6r-0900000000-474b19bf23f02661e1672021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropylcyclopentanone 40V, Negative-QTOFsplash10-0006-9100000000-79a59b0c59c4b71ebe1b2021-10-21Wishart 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 IDFDB001658
KNApSAcK IDNot Available
Chemspider ID9346068
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