Hmdb loader

Showing metabocard for 1,3-Diacetylbenzene (HMDB0302382)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:21:55 UTC
Update Date2021-09-23 17:21:55 UTC
HMDB IDHMDB0302382
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,3-Diacetylbenzene
Description1,3-diacetylbenzene is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 1,3-diacetylbenzene is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 1,3-diacetylbenzene can be found in tea, which makes 1,3-diacetylbenzene a potential biomarker for the consumption of this food product.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302382 (1,3-Diacetylbenzene)


  Mrv0541 02241221522D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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  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
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302382 (1,3-Diacetylbenzene)

HMDB0302382
     RDKit          3D
1,3-Diacetylbenzene
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.5171   -1.5553    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077   -0.0889    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587    0.5663    0.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318    0.5987    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600    1.9729    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    2.6544    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    1.9268   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    0.5316   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942   -0.2685   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157   -1.7345   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    0.2885   -0.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -0.1276   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695   -2.0649    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346   -1.9603    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -1.8571   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301    2.5938    0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    3.7472    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382    2.4384   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   -2.1933    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -2.1899   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -2.0535   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503   -1.2248   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  2  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
 10 19  1  0
 10 20  1  0
 10 21  1  0
 12 22  1  0
M  END
Download

3D SDF for HMDB0302382 (1,3-Diacetylbenzene)


  Mrv0541 02241221522D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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  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
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302382

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=CC(=CC=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2/c1-7(11)9-4-3-5-10(6-9)8(2)12/h3-6H,1-2H3

> <INCHI_KEY>
VCHOFVSNWYPAEF-UHFFFAOYSA-N

> <FORMULA>
C10H10O2

> <MOLECULAR_WEIGHT>
162.1852

> <EXACT_MASS>
162.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.24428699156116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-acetylphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.0885408533333334

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.278955486257416

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.614070990922432

> <JCHEM_PKA_STRONGEST_BASIC>
-7.095379553216076

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
46.8636

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
M-acetylacetophenone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302382 (1,3-Diacetylbenzene)

HMDB0302382
     RDKit          3D
1,3-Diacetylbenzene
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.5171   -1.5553    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077   -0.0889    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587    0.5663    0.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318    0.5987    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600    1.9729    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    2.6544    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    1.9268   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    0.5316   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942   -0.2685   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157   -1.7345   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    0.2885   -0.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -0.1276   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695   -2.0649    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346   -1.9603    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -1.8571   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301    2.5938    0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1943    3.7472    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382    2.4384   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   -2.1933    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -2.1899   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -2.0535   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503   -1.2248   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  2  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
 10 19  1  0
 10 20  1  0
 10 21  1  0
 12 22  1  0
M  END
Download

PDB for HMDB0302382 (1,3-Diacetylbenzene)

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       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7    3                                                       
CONECT   12    2                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for HMDB0302382 (1,3-Diacetylbenzene)

COMPND    HMDB0302382
HETATM    1  C1  UNL     1      -2.517  -1.555   0.278  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.408  -0.089   0.377  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.459   0.566   0.595  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.132   0.599   0.230  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.060   1.973   0.328  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.143   2.654   0.191  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.289   1.927  -0.048  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.218   0.532  -0.148  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.394  -0.268  -0.398  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.316  -1.734  -0.502  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.503   0.289  -0.530  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.016  -0.128  -0.010  1.00  0.00           C  
HETATM   13  H1  UNL     1      -1.670  -2.065   0.824  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.435  -1.960   0.706  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.499  -1.857  -0.806  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.930   2.594   0.515  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.194   3.747   0.270  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.238   2.438  -0.158  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.714  -2.193   0.310  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.332  -2.190  -0.482  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.800  -2.054  -1.454  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.050  -1.225  -0.087  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5    5   12
CONECT    5    6   16
CONECT    6    7    7   17
CONECT    7    8   18
CONECT    8    9   12   12
CONECT    9   10   11   11
CONECT   10   19   20   21
CONECT   12   22
END
Download

SMILES for HMDB0302382 (1,3-Diacetylbenzene)

CC(=O)C1=CC(=CC=C1)C(C)=O
Download

INCHI for HMDB0302382 (1,3-Diacetylbenzene)

InChI=1S/C10H10O2/c1-7(11)9-4-3-5-10(6-9)8(2)12/h3-6H,1-2H3
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H10O2
Average Molecular Weight162.1852
Monoisotopic Molecular Weight162.068079564
IUPAC Name1-(3-acetylphenyl)ethan-1-one
Traditional NameM-acetylacetophenone
CAS Registry NumberNot Available
SMILES
CC(=O)C1=CC(=CC=C1)C(C)=O
InChI Identifier
InChI=1S/C10H10O2/c1-7(11)9-4-3-5-10(6-9)8(2)12/h3-6H,1-2H3
InChI KeyVCHOFVSNWYPAEF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Acetophenone
  • Aryl alkyl ketone
  • Benzoyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • 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
logP1.68ALOGPS
logP1.09ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)15.61ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.86 m³·mol⁻¹ChemAxon
Polarizability17.24 ųChemAxon
Number of Rings1ChemAxon
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]+133.03532859911
AllCCS[M+H-H2O]+128.53132859911
AllCCS[M+Na]+138.44732859911
AllCCS[M+NH4]+137.23532859911
AllCCS[M-H]-134.17432859911
AllCCS[M+Na-2H]-135.24932859911
AllCCS[M+HCOO]-136.50132859911
DeepCCS[M+H]+136.21330932474
DeepCCS[M-H]-133.66530932474
DeepCCS[M-2H]-169.60230932474
DeepCCS[M+Na]+144.97430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diacetylbenzene 10V, Positive-QTOFsplash10-03di-0900000000-d02c14d17c7a9b098a042016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diacetylbenzene 20V, Positive-QTOFsplash10-03di-0900000000-c844ce6d3fedcdb20cb72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diacetylbenzene 40V, Positive-QTOFsplash10-004j-2900000000-32dc94074f5389cf366b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diacetylbenzene 10V, Negative-QTOFsplash10-03di-0900000000-e3c164f065ecf3a601682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diacetylbenzene 20V, Negative-QTOFsplash10-03di-0900000000-673d0604e96c31f6392f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diacetylbenzene 40V, Negative-QTOFsplash10-02tc-7900000000-e36acd1c1ff4dd6b6f7e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diacetylbenzene 10V, Positive-QTOFsplash10-006x-7900000000-8b59ff9580a0d9849c562021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diacetylbenzene 20V, Positive-QTOFsplash10-0006-9800000000-defc6d6bf4d3104c1f2d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diacetylbenzene 40V, Positive-QTOFsplash10-0f6x-9800000000-215a9b39018a6bfe98442021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diacetylbenzene 10V, Negative-QTOFsplash10-03di-0900000000-4d3d221c51bdf4e740a22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diacetylbenzene 20V, Negative-QTOFsplash10-03xr-1900000000-594f408f3b890e1af6032021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diacetylbenzene 40V, Negative-QTOFsplash10-0006-9400000000-f114197a983a8cb6f36e2021-10-21Wishart 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 IDFDB004377
KNApSAcK IDNot Available
Chemspider ID21733
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