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Showing metabocard for Pentenylbenzene (HMDB0302269)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:27:59 UTC
Update Date2021-09-23 16:27:59 UTC
HMDB IDHMDB0302269
Secondary Accession NumbersNone
Metabolite Identification
Common NamePentenylbenzene
DescriptionPentenylbenzene is a member of the class of compounds known as styrenes. Styrenes are organic compounds containing an ethenylbenzene moiety. Pentenylbenzene can be found in wild celery, which makes pentenylbenzene a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302269 (Pentenylbenzene)


  Mrv0541 02241220502D          

 11 11  0  0  0  0            999 V2000
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   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
    0.0000    0.8250    0.0000 C   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  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302269 (Pentenylbenzene)

HMDB0302269
     RDKit          3D
Pentenylbenzene
 25 25  0  0  0  0  0  0  0  0999 V2000
    4.2964   -0.0613    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -0.2525    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846    1.0488   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335    1.0053   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -0.1191    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -0.2173    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212    0.8754   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038    0.7664   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2492   -0.4970    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574   -1.6236    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   -1.4569    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    0.9634    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881   -0.8350    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758   -0.1039   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451   -0.9830   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -0.7127    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    1.5520   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    1.7315    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    1.9443   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580   -1.0143    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261    1.8774   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3245    1.6654   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3464   -0.5567    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277   -2.6068    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067   -2.3898    0.1647 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
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
M  END
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3D SDF for HMDB0302269 (Pentenylbenzene)


  Mrv0541 02241220502D          

 11 11  0  0  0  0            999 V2000
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   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
    0.0000    0.8250    0.0000 C   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  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302269

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14/c1-2-3-5-8-11-9-6-4-7-10-11/h4-10H,2-3H2,1H3/b8-5+

> <INCHI_KEY>
KHMYONNPZWOTKW-VMPITWQZSA-N

> <FORMULA>
C11H14

> <MOLECULAR_WEIGHT>
146.2289

> <EXACT_MASS>
146.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.478077324387044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-pent-1-en-1-ylbenzene

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
3.9857202086666668

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
50.61980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzene, 1-pentenyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302269 (Pentenylbenzene)

HMDB0302269
     RDKit          3D
Pentenylbenzene
 25 25  0  0  0  0  0  0  0  0999 V2000
    4.2964   -0.0613    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -0.2525    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846    1.0488   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6335    1.0053   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -0.1191    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -0.2173    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212    0.8754   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038    0.7664   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2492   -0.4970    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574   -1.6236    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   -1.4569    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    0.9634    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881   -0.8350    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758   -0.1039   -0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451   -0.9830   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -0.7127    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    1.5520   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    1.7315    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    1.9443   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580   -1.0143    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261    1.8774   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3245    1.6654   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3464   -0.5567    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277   -2.6068    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067   -2.3898    0.1647 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
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
M  END
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PDB for HMDB0302269 (Pentenylbenzene)

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      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   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
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0302269 (Pentenylbenzene)

COMPND    HMDB0302269
HETATM    1  C1  UNL     1       4.296  -0.061   0.058  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.793  -0.253   0.064  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.085   1.049  -0.007  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.634   1.005  -0.009  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.050  -0.119   0.049  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.485  -0.217   0.050  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.321   0.875  -0.010  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.704   0.766  -0.009  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.249  -0.497   0.057  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.457  -1.624   0.119  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.088  -1.457   0.114  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.513   0.963   0.422  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.788  -0.835   0.664  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.676  -0.104  -0.993  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.545  -0.983  -0.689  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.560  -0.713   1.064  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.412   1.552  -0.964  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.425   1.731   0.799  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.100   1.944  -0.060  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.558  -1.014   0.098  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.926   1.877  -0.062  1.00  0.00           H  
HETATM   22  H11 UNL     1      -4.325   1.665  -0.058  1.00  0.00           H  
HETATM   23  H12 UNL     1      -5.346  -0.557   0.057  1.00  0.00           H  
HETATM   24  H13 UNL     1      -3.928  -2.607   0.169  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.507  -2.390   0.165  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5    5   19
CONECT    5    6   20
CONECT    6    7    7   11
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   25
END
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SMILES for HMDB0302269 (Pentenylbenzene)

CCC\C=C\C1=CC=CC=C1
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INCHI for HMDB0302269 (Pentenylbenzene)

InChI=1S/C11H14/c1-2-3-5-8-11-9-6-4-7-10-11/h4-10H,2-3H2,1H3/b8-5+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H14
Average Molecular Weight146.2289
Monoisotopic Molecular Weight146.109550448
IUPAC Name(1E)-pent-1-en-1-ylbenzene
Traditional Namebenzene, 1-pentenyl-
CAS Registry NumberNot Available
SMILES
CCC\C=C\C1=CC=CC=C1
InChI Identifier
InChI=1S/C11H14/c1-2-3-5-8-11-9-6-4-7-10-11/h4-10H,2-3H2,1H3/b8-5+
InChI KeyKHMYONNPZWOTKW-VMPITWQZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • Aromatic hydrocarbon
  • Cyclic olefin
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • 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
logP4.36ALOGPS
logP3.99ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.62 m³·mol⁻¹ChemAxon
Polarizability18.48 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]+130.78932859911
AllCCS[M+H-H2O]+126.15332859911
AllCCS[M+Na]+136.36332859911
AllCCS[M+NH4]+135.11532859911
AllCCS[M-H]-135.24532859911
AllCCS[M+Na-2H]-136.5632859911
AllCCS[M+HCOO]-138.08232859911
DeepCCS[M+H]+135.07130932474
DeepCCS[M-H]-131.24130932474
DeepCCS[M-2H]-168.72930932474
DeepCCS[M+Na]+144.19430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentenylbenzene 10V, Positive-QTOFsplash10-0002-1900000000-718e942d1eb13edfefb22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentenylbenzene 20V, Positive-QTOFsplash10-0002-9600000000-00f7781d5cc7b7a7fea42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentenylbenzene 40V, Positive-QTOFsplash10-0k96-9100000000-5cb24e06a3c8815b1abf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentenylbenzene 10V, Negative-QTOFsplash10-0002-0900000000-1dc1b6625128a8b6cf992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentenylbenzene 20V, Negative-QTOFsplash10-0002-0900000000-a7175f7e7f62aa2095882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentenylbenzene 40V, Negative-QTOFsplash10-004s-9700000000-ac55e9b6f4f2c27612702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentenylbenzene 10V, Positive-QTOFsplash10-0005-6900000000-ff3a0bc832749a7fada92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentenylbenzene 20V, Positive-QTOFsplash10-0006-9800000000-8ef01b16154ea17950222021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentenylbenzene 40V, Positive-QTOFsplash10-0f96-9400000000-b40eed9e5d2b39fd09a82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentenylbenzene 10V, Negative-QTOFsplash10-0002-0900000000-4c1a1bab10533275b3502021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentenylbenzene 20V, Negative-QTOFsplash10-0002-2900000000-0246e145fa944835ade82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentenylbenzene 40V, Negative-QTOFsplash10-0ftf-9300000000-ca6e5e5471773ec9a3662021-10-21Wishart 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 IDFDB003974
KNApSAcK IDNot Available
Chemspider ID4521397
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5370618
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