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Showing metabocard for 2,6,6-Trimethylcyclohex-2-en-1-one (HMDB0302387)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:24:08 UTC
Update Date2021-09-23 17:24:08 UTC
HMDB IDHMDB0302387
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,6,6-Trimethylcyclohex-2-en-1-one
Description2,6,6-trimethylcyclohex-2-en-1-one is a member of the class of compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 2,6,6-trimethylcyclohex-2-en-1-one is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2,6,6-trimethylcyclohex-2-en-1-one can be found in tea, which makes 2,6,6-trimethylcyclohex-2-en-1-one a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302387 (2,6,6-Trimethylcyclohex-2-en-1-one)


  Mrv0541 02241221132D          

 10 10  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    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
  1  2  2  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  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
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3D MOL for HMDB0302387 (2,6,6-Trimethylcyclohex-2-en-1-one)

HMDB0302387
     RDKit          3D
2,6,6-Trimethylcyclohex-2-en-1-one
 24 24  0  0  0  0  0  0  0  0999 V2000
    2.9167    0.6084   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -0.0102   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573   -1.1538    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -1.8444    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -1.0110    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    0.2868   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480    0.3690   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2815    1.4477    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    0.5939   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878    1.3877   -1.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    0.3433    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126    0.1467   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658    1.7038   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573   -1.6363    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300   -2.4034    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562   -2.6548   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494   -1.6359    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -0.8236    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    1.4017   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985    0.1514   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8665   -0.3318   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911    1.4562    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877    1.2437    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245    2.3647    0.1752 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
  9  2  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
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
M  END
Download

3D SDF for HMDB0302387 (2,6,6-Trimethylcyclohex-2-en-1-one)


  Mrv0541 02241221132D          

 10 10  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    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
  1  2  2  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  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302387

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CCCC(C)(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O/c1-7-5-4-6-9(2,3)8(7)10/h5H,4,6H2,1-3H3

> <INCHI_KEY>
NAXZOZQQIIMORY-UHFFFAOYSA-N

> <FORMULA>
C9H14O

> <MOLECULAR_WEIGHT>
138.2069

> <EXACT_MASS>
138.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.19212642403228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.9805688240000006

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.736858179637485

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
42.7733

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302387 (2,6,6-Trimethylcyclohex-2-en-1-one)

HMDB0302387
     RDKit          3D
2,6,6-Trimethylcyclohex-2-en-1-one
 24 24  0  0  0  0  0  0  0  0999 V2000
    2.9167    0.6084   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -0.0102   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573   -1.1538    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -1.8444    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -1.0110    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    0.2868   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480    0.3690   -1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2815    1.4477    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    0.5939   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878    1.3877   -1.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    0.3433    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126    0.1467   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658    1.7038   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573   -1.6363    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300   -2.4034    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562   -2.6548   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494   -1.6359    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -0.8236    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    1.4017   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985    0.1514   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8665   -0.3318   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911    1.4562    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877    1.2437    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245    2.3647    0.1752 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  0
  9  2  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
  7 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
M  END
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PDB for HMDB0302387 (2,6,6-Trimethylcyclohex-2-en-1-one)

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  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.611   3.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.057   3.670   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0302387 (2,6,6-Trimethylcyclohex-2-en-1-one)

COMPND    HMDB0302387
HETATM    1  C1  UNL     1       2.917   0.608  -0.294  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.569  -0.010  -0.175  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.457  -1.154   0.445  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.192  -1.844   0.619  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.038  -1.011   0.573  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.936   0.287  -0.149  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.048   0.369  -1.205  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.281   1.448   0.801  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.371   0.594  -0.714  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.488   1.388  -1.678  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.477   0.343   0.623  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.413   0.147  -1.176  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.866   1.704  -0.370  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.357  -1.636   0.864  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.230  -2.403   1.581  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.156  -2.655  -0.170  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.849  -1.636   0.126  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.376  -0.824   1.619  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.094   1.402  -1.548  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.998   0.151  -0.654  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.866  -0.332  -2.036  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.491   1.456   1.561  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.288   1.244   1.181  1.00  0.00           H  
HETATM   24  H14 UNL     1      -1.224   2.365   0.175  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    9
CONECT    3    4   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7    8    9
CONECT    7   19   20   21
CONECT    8   22   23   24
CONECT    9   10   10
END
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SMILES for HMDB0302387 (2,6,6-Trimethylcyclohex-2-en-1-one)

CC1=CCCC(C)(C)C1=O
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INCHI for HMDB0302387 (2,6,6-Trimethylcyclohex-2-en-1-one)

InChI=1S/C9H14O/c1-7-5-4-6-9(2,3)8(7)10/h5H,4,6H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H14O
Average Molecular Weight138.2069
Monoisotopic Molecular Weight138.10446507
IUPAC Name2,6,6-trimethylcyclohex-2-en-1-one
Traditional Name2,6,6-trimethylcyclohex-2-en-1-one
CAS Registry NumberNot Available
SMILES
CC1=CCCC(C)(C)C1=O
InChI Identifier
InChI=1S/C9H14O/c1-7-5-4-6-9(2,3)8(7)10/h5H,4,6H2,1-3H3
InChI KeyNAXZOZQQIIMORY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclohexenones
Alternative Parents
Substituents
  • Cyclohexenone
  • 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
logP2.57ALOGPS
logP2.98ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.77 m³·mol⁻¹ChemAxon
Polarizability16.19 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]+127.03332859911
AllCCS[M+H-H2O]+122.45332859911
AllCCS[M+Na]+132.5432859911
AllCCS[M+NH4]+131.30732859911
AllCCS[M-H]-129.68432859911
AllCCS[M+Na-2H]-131.56132859911
AllCCS[M+HCOO]-133.67832859911
DeepCCS[M+H]+133.45930932474
DeepCCS[M-H]-129.83530932474
DeepCCS[M-2H]-167.01930932474
DeepCCS[M+Na]+142.23730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6,6-Trimethylcyclohex-2-en-1-one 10V, Positive-QTOFsplash10-000i-0900000000-d76e3e930049aab19a612016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6,6-Trimethylcyclohex-2-en-1-one 20V, Positive-QTOFsplash10-00kr-9600000000-5ee4ee49bb0e74d53a202016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6,6-Trimethylcyclohex-2-en-1-one 40V, Positive-QTOFsplash10-0gbc-9000000000-7456b53801345869ba412016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6,6-Trimethylcyclohex-2-en-1-one 10V, Negative-QTOFsplash10-000i-0900000000-3bbf012732e874d9b9692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6,6-Trimethylcyclohex-2-en-1-one 20V, Negative-QTOFsplash10-000i-1900000000-5b1e75ffe634d6d48f4a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6,6-Trimethylcyclohex-2-en-1-one 40V, Negative-QTOFsplash10-0609-9700000000-25315874a1fd38d514ef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6,6-Trimethylcyclohex-2-en-1-one 10V, Positive-QTOFsplash10-000i-1900000000-6d2f7c6d470ad0deed042021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6,6-Trimethylcyclohex-2-en-1-one 20V, Positive-QTOFsplash10-0aou-9100000000-8b6b507128266c1a54602021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6,6-Trimethylcyclohex-2-en-1-one 40V, Positive-QTOFsplash10-014i-9000000000-957c5605c76d3b4cb0b02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6,6-Trimethylcyclohex-2-en-1-one 10V, Negative-QTOFsplash10-000i-0900000000-928b413704490084a3032021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6,6-Trimethylcyclohex-2-en-1-one 20V, Negative-QTOFsplash10-000i-0900000000-afe3349ed2011833b4342021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6,6-Trimethylcyclohex-2-en-1-one 40V, Negative-QTOFsplash10-06dr-7900000000-f0dea1db120d19b9ad4c2021-10-21Wishart 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 IDFDB004390
KNApSAcK IDNot Available
Chemspider ID79688
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