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Showing metabocard for 4-Propylphenol (HMDB0032625)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:51 UTC
Update Date2023-02-21 17:22:32 UTC
HMDB IDHMDB0032625
Secondary Accession Numbers
  • HMDB32625
Metabolite Identification
Common Name4-Propylphenol
Description4-Propylphenol belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 4-Propylphenol is a medicinal and phenolic tasting compound. Based on a literature review a significant number of articles have been published on 4-Propylphenol.
Structure
Data?1677000152
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032625 (4-Propylphenol)


  Mrv1652304272019282D          

 10 10  0  0  0  0            999 V2000
    2.0625    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 O   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  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0032625 (4-Propylphenol)

HMDB0032625
     RDKit          3D
4-Propylphenol
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4861   -0.2162    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -0.5705   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    0.3459   -1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628    0.2873   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    1.1241    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514    1.0621    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826    0.1394    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8287    0.0935    0.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   -0.7116   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152   -0.6381   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -0.1240    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    0.6914    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -1.0909    0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361   -0.4229   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598   -1.6084   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -0.0460   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    1.3845   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450    1.8403    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682    1.7506    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493   -0.5423    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -1.4351   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637   -1.3131   -2.1583 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
M  END
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3D SDF for HMDB0032625 (4-Propylphenol)


  Mrv1652304272019282D          

 10 10  0  0  0  0            999 V2000
    2.0625    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 O   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  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032625

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3

> <INCHI_KEY>
KLSLBUSXWBJMEC-UHFFFAOYSA-N

> <FORMULA>
C9H12O

> <MOLECULAR_WEIGHT>
136.191

> <EXACT_MASS>
136.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.961918856214016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-propylphenol

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.0722392136666667

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.308028142271187

> <JCHEM_PKA_STRONGEST_BASIC>
-5.440664490603024

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.2821

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-propylphenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032625 (4-Propylphenol)

HMDB0032625
     RDKit          3D
4-Propylphenol
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4861   -0.2162    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -0.5705   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    0.3459   -1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628    0.2873   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    1.1241    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514    1.0621    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826    0.1394    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8287    0.0935    0.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   -0.7116   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152   -0.6381   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -0.1240    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    0.6914    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -1.0909    0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361   -0.4229   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598   -1.6084   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -0.0460   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    1.3845   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450    1.8403    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682    1.7506    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493   -0.5423    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -1.4351   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637   -1.3131   -2.1583 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
M  END
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PDB for HMDB0032625 (4-Propylphenol)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.540  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    8                                                       
CONECT    4    6    8                                                       
CONECT    5    7    8                                                       
CONECT    6    4    9                                                       
CONECT    7    5    9                                                       
CONECT    8    3    4    5                                                  
CONECT    9    6    7   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0032625 (4-Propylphenol)

COMPND    HMDB0032625
HETATM    1  C1  UNL     1       2.486  -0.216   0.544  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.264  -0.570  -0.905  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.265   0.346  -1.578  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.063   0.287  -0.912  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.407   1.124   0.129  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.651   1.062   0.746  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.583   0.139   0.315  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.829   0.094   0.950  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.257  -0.712  -0.729  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.015  -0.638  -1.333  1.00  0.00           C  
HETATM   11  H1  UNL     1       1.552  -0.124   1.120  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.106   0.691   0.643  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.043  -1.091   0.991  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.236  -0.423  -1.427  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.960  -1.608  -1.047  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.125  -0.046  -2.608  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.621   1.385  -1.647  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.345   1.840   0.447  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.868   1.751   1.565  1.00  0.00           H  
HETATM   20  H10 UNL     1      -4.549  -0.542   0.696  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.018  -1.435  -1.050  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.764  -1.313  -2.158  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5    5   10
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8    9
CONECT    8   20
CONECT    9   10   10   21
CONECT   10   22
END
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SMILES for HMDB0032625 (4-Propylphenol)

CCCC1=CC=C(O)C=C1
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INCHI for HMDB0032625 (4-Propylphenol)

InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Propylphenol, potassiumMeSH
4-Propyl-phenolChEMBL, HMDB
1-(4-Hydroxyphenyl)propaneHMDB
1-Hydroxy-4-N-propylbenzeneHMDB
1-Hydroxy-4-propylbenzeneHMDB
4-N-PropylphenolHMDB
DihydrochavicolHMDB
FEMA 3649HMDB
P-HydroxypropylbenzeneHMDB
P-N-PropylphenolHMDB
P-Propyl-phenolHMDB
P-PropylphenolHMDB
Chemical FormulaC9H12O
Average Molecular Weight136.191
Monoisotopic Molecular Weight136.088815006
IUPAC Name4-propylphenol
Traditional Name4-propylphenol
CAS Registry Number645-56-7
SMILES
CCCC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3
InChI KeyKLSLBUSXWBJMEC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point21 - 22 °CNot Available
Boiling Point232.00 to 233.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.28 mg/mL at 25 °CNot Available
LogP3.20Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.63 g/LALOGPS
logP3.01ALOGPS
logP3.07ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)10.31ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.28 m³·mol⁻¹ChemAxon
Polarizability15.96 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]+128.51431661259
DarkChem[M-H]-126.61431661259
DeepCCS[M+H]+131.29630932474
DeepCCS[M-H]-127.46730932474
DeepCCS[M-2H]-164.86830932474
DeepCCS[M+Na]+140.14530932474
AllCCS[M+H]+128.632859911
AllCCS[M+H-H2O]+123.932859911
AllCCS[M+NH4]+133.032859911
AllCCS[M+Na]+134.332859911
AllCCS[M-H]-131.532859911
AllCCS[M+Na-2H]-133.232859911
AllCCS[M+HCOO]-135.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.21 minutes32390414
Predicted by Siyang on May 30, 202214.6525 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.82 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid31.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1841.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid499.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid199.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid332.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid364.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid686.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid630.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)131.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1280.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid502.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1340.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid432.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid423.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate477.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA275.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water59.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-PropylphenolCCCC1=CC=C(O)C=C12199.1Standard polar33892256
4-PropylphenolCCCC1=CC=C(O)C=C11257.5Standard non polar33892256
4-PropylphenolCCCC1=CC=C(O)C=C11266.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Propylphenol,1TMS,isomer #1CCCC1=CC=C(O[Si](C)(C)C)C=C11320.4Semi standard non polar33892256
4-Propylphenol,1TBDMS,isomer #1CCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C11556.6Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB010569
KNApSAcK IDNot Available
Chemspider ID12060
KEGG Compound IDC14311
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12580
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037241
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .