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Showing metabocard for 2-Propionylpyrrole (HMDB0032492)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:05 UTC
Update Date2023-02-21 17:22:15 UTC
HMDB IDHMDB0032492
Secondary Accession Numbers
  • HMDB32492
Metabolite Identification
Common Name2-Propionylpyrrole
Description2-Propionylpyrrole, also known as 2-pyrryl ethyl ketone or pyrrole, 2-propionyl, belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Based on a literature review very few articles have been published on 2-Propionylpyrrole.
Structure
Data?1677000135
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032492 (2-Propionylpyrrole)


  Mrv0541 02241220482D          

  9  9  0  0  0  0            999 V2000
   -1.7973   -5.5045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   -5.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098   -4.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -4.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299   -5.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154   -5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -5.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135   -5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154   -6.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0032492 (2-Propionylpyrrole)

HMDB0032492
     RDKit          3D
2-Propionylpyrrole
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.5373    0.3904   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -0.0228    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740   -0.9309    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401   -2.1180    0.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -0.3851    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975   -1.1566   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619   -0.2815    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    0.9908    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    0.8815    0.4904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421   -0.0617   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    1.4890   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    0.0162   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -0.5545    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    0.8921    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603   -2.2240   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013   -0.5059   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    1.8794    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    1.7017    0.7235 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  END
Download

3D SDF for HMDB0032492 (2-Propionylpyrrole)


  Mrv0541 02241220482D          

  9  9  0  0  0  0            999 V2000
   -1.7973   -5.5045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   -5.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098   -4.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -4.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299   -5.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154   -5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -5.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135   -5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154   -6.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032492

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)C1=CC=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO/c1-2-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3

> <INCHI_KEY>
AEJPPSRYXGEVDT-UHFFFAOYSA-N

> <FORMULA>
C7H9NO

> <MOLECULAR_WEIGHT>
123.1525

> <EXACT_MASS>
123.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.408483199830956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(1H-pyrrol-2-yl)propan-1-one

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.2313144179999997

> <ALOGPS_LOGS>
0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.71086042494708

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.024882561454646

> <JCHEM_PKA_STRONGEST_BASIC>
-7.823673910669905

> <JCHEM_POLAR_SURFACE_AREA>
32.86

> <JCHEM_REFRACTIVITY>
35.724000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-propanone, 1-pyrrol-2-yl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032492 (2-Propionylpyrrole)

HMDB0032492
     RDKit          3D
2-Propionylpyrrole
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.5373    0.3904   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -0.0228    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740   -0.9309    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401   -2.1180    0.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -0.3851    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7975   -1.1566   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619   -0.2815    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    0.9908    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    0.8815    0.4904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421   -0.0617   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    1.4890   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    0.0162   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -0.5545    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    0.8921    1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603   -2.2240   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013   -0.5059   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    1.8794    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    1.7017    0.7235 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  END
Download

PDB for HMDB0032492 (2-Propionylpyrrole)

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  N   UNK     0      -3.355 -10.275   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.601  -9.370   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.125  -7.905   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.585  -7.905   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.109  -9.370   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.775 -10.140   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.558  -9.370   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.892 -10.140   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.775 -11.680   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
Download

3D PDB for HMDB0032492 (2-Propionylpyrrole)

COMPND    HMDB0032492
HETATM    1  C1  UNL     1      -2.537   0.390  -0.654  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.816  -0.023   0.613  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.674  -0.931   0.303  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.940  -2.118   0.086  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.685  -0.385   0.271  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.797  -1.157  -0.005  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.862  -0.281   0.062  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.409   0.991   0.371  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.073   0.881   0.490  1.00  0.00           N  
HETATM   10  H1  UNL     1      -3.542  -0.062  -0.634  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.608   1.489  -0.760  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.037   0.016  -1.565  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.487  -0.555   1.332  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.433   0.892   1.091  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.860  -2.224  -0.231  1.00  0.00           H  
HETATM   16  H7  UNL     1       3.901  -0.506  -0.094  1.00  0.00           H  
HETATM   17  H8  UNL     1       3.019   1.879   0.489  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.467   1.702   0.723  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    4    5
CONECT    5    6    6    9
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9   17
CONECT    9   18
END
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SMILES for HMDB0032492 (2-Propionylpyrrole)

CCC(=O)C1=CC=CN1
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INCHI for HMDB0032492 (2-Propionylpyrrole)

InChI=1S/C7H9NO/c1-2-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(1H-Pyrrol-2-yl)-1-propanoneHMDB
1-(1H-Pyrrol-2-yl)propan-1-oneHMDB
1-(2-Pyrrolyl)-1-propanoneHMDB
1-Pyrrol-2-yl-1-propanoneHMDB
1H-Pyrrole, 2-propionylHMDB
2-Pyrryl ethyl ketoneHMDB
alpha-PropionylpyrroleHMDB
alpha-PYRRYL ethyl ketoneHMDB
Ethyl 2-pyrrolyl ketoneHMDB
Pyrrole, 2-propionylHMDB
Chemical FormulaC7H9NO
Average Molecular Weight123.1525
Monoisotopic Molecular Weight123.068413915
IUPAC Name1-(1H-pyrrol-2-yl)propan-1-one
Traditional Name1-propanone, 1-pyrrol-2-yl-
CAS Registry Number1073-26-3
SMILES
CCC(=O)C1=CC=CN1
InChI Identifier
InChI=1S/C7H9NO/c1-2-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3
InChI KeyAEJPPSRYXGEVDT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
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
Water Solubility179 g/LALOGPS
logP1.47ALOGPS
logP1.23ChemAxon
logS0.16ALOGPS
pKa (Strongest Acidic)14.02ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.86 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.72 m³·mol⁻¹ChemAxon
Polarizability13.41 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
DarkChem[M+H]+126.06131661259
DarkChem[M-H]-124.75131661259
DeepCCS[M+H]+124.45530932474
DeepCCS[M-H]-121.30830932474
DeepCCS[M-2H]-158.43930932474
DeepCCS[M+Na]+133.32930932474
AllCCS[M+H]+124.932859911
AllCCS[M+H-H2O]+120.132859911
AllCCS[M+NH4]+129.432859911
AllCCS[M+Na]+130.732859911
AllCCS[M-H]-124.732859911
AllCCS[M+Na-2H]-126.832859911
AllCCS[M+HCOO]-129.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-PropionylpyrroleCCC(=O)C1=CC=CN11853.1Standard polar33892256
2-PropionylpyrroleCCC(=O)C1=CC=CN11018.5Standard non polar33892256
2-PropionylpyrroleCCC(=O)C1=CC=CN11181.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Propionylpyrrole,1TMS,isomer #1CCC(=O)C1=CC=CN1[Si](C)(C)C1291.3Semi standard non polar33892256
2-Propionylpyrrole,1TMS,isomer #1CCC(=O)C1=CC=CN1[Si](C)(C)C1355.9Standard non polar33892256
2-Propionylpyrrole,1TBDMS,isomer #1CCC(=O)C1=CC=CN1[Si](C)(C)C(C)(C)C1550.4Semi standard non polar33892256
2-Propionylpyrrole,1TBDMS,isomer #1CCC(=O)C1=CC=CN1[Si](C)(C)C(C)(C)C1570.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propionylpyrrole GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9100000000-946101a2cd00236e71db2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propionylpyrrole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propionylpyrrole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propionylpyrrole 10V, Positive-QTOFsplash10-00di-1900000000-cc0ad47ff4159af11f012016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propionylpyrrole 20V, Positive-QTOFsplash10-0600-9500000000-2241cf3b87936ab0e87f2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propionylpyrrole 40V, Positive-QTOFsplash10-014i-9000000000-e85b7c4d628c933f2f492016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propionylpyrrole 10V, Negative-QTOFsplash10-00di-1900000000-f14e15647e170ca3e7732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propionylpyrrole 20V, Negative-QTOFsplash10-00dl-9800000000-29cce9bd2523d4f048b92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propionylpyrrole 40V, Negative-QTOFsplash10-052f-9200000000-50cc97cb5de33655a70b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propionylpyrrole 10V, Positive-QTOFsplash10-00di-0900000000-72943ba2c03d96944ada2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propionylpyrrole 20V, Positive-QTOFsplash10-0abc-9300000000-0ffc82bd2e24da82addb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propionylpyrrole 40V, Positive-QTOFsplash10-004r-9000000000-48e6c670454a9ca1a5472021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propionylpyrrole 10V, Negative-QTOFsplash10-00di-4900000000-15a539c1a11de1d6cd7f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propionylpyrrole 20V, Negative-QTOFsplash10-014i-9000000000-256435a989f6174b56ae2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propionylpyrrole 40V, Negative-QTOFsplash10-014i-9000000000-ad6045c3e13e507298642021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB010140
KNApSAcK IDC00056418
Chemspider ID55200
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61260
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 References
  1. (). EAFUS: Everything Added to Food in the United States.. .