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Showing metabocard for Pentylbenzene (HMDB0059834)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:32:04 UTC
Update Date2022-03-07 03:17:36 UTC
HMDB IDHMDB0059834
Secondary Accession Numbers
  • HMDB59834
Metabolite Identification
Common NamePentylbenzene
DescriptionPentylbenzene belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Pentylbenzene can be found in lovage and wild celery, which makes pentylbenzene a potential biomarker for the consumption of these food products. Pentylbenzene is possibly neutral. Outside of the human body, Pentylbenzene is found, on average, in the highest concentration within wild celeries. Pentylbenzene has also been detected, but not quantified in, a few different foods, such as celeriacs, celery stalks, and lovages. This could make pentylbenzene a potential biomarker for the consumption of these foods. Pentylbenzene exists in all eukaryotes, ranging from yeast to humans. Pentylbenzene belongs to benzene and substituted derivatives class of compounds. Those are aromatic compounds containing one monocyclic ring system consisting of benzene. These are aromatic compounds containing a benzene substituted at one or more positions.
Structure
Data?1563865980
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059834 (Pentylbenzene)


  Mrv0541 02241221092D          

 11 11  0  0  0  0            999 V2000
    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
    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059834 (Pentylbenzene)

HMDB0059834
     RDKit          3D
Pentylbenzene
 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.1561    0.3921   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761   -0.5214    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -0.1832    1.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   -0.3114    1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675    0.4717   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009    0.1467   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451   -0.8843   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -1.2242   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -0.4535   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942    0.5894    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    0.8934    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2426    0.7103   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738    1.3291   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -0.0816   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502   -1.5791    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777   -0.5945    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951    0.8362    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014   -0.8783    2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216   -0.0778    1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843   -1.4060    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2444    1.5660   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805    0.1852   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984   -1.5103   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441   -2.0406   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657   -0.7154   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4056    1.1407    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    1.7266    0.8972 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  1  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
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0059834 (Pentylbenzene)


  Mrv0541 02241221092D          

 11 11  0  0  0  0            999 V2000
    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
    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059834

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3

> <INCHI_KEY>
PWATWSYOIIXYMA-UHFFFAOYSA-N

> <FORMULA>
C11H16

> <MOLECULAR_WEIGHT>
148.2447

> <EXACT_MASS>
148.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.100041798721634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentylbenzene

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
4.264941865333333

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
49.5032

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059834 (Pentylbenzene)

HMDB0059834
     RDKit          3D
Pentylbenzene
 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.1561    0.3921   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761   -0.5214    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -0.1832    1.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   -0.3114    1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675    0.4717   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009    0.1467   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451   -0.8843   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -1.2242   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -0.4535   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942    0.5894    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    0.8934    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2426    0.7103   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738    1.3291   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -0.0816   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502   -1.5791    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777   -0.5945    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951    0.8362    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014   -0.8783    2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216   -0.0778    1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843   -1.4060    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2444    1.5660   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805    0.1852   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984   -1.5103   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441   -2.0406   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657   -0.7154   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4056    1.1407    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    1.7266    0.8972 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  1  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
  4 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
M  END
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PDB for HMDB0059834 (Pentylbenzene)

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  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0059834 (Pentylbenzene)

COMPND    HMDB0059834
HETATM    1  C1  UNL     1      -3.156   0.392  -0.550  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.076  -0.521   0.622  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.980  -0.183   1.548  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.620  -0.311   1.025  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.168   0.472  -0.141  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.301   0.147  -0.383  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.645  -0.884  -1.207  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.968  -1.224  -1.462  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.929  -0.453  -0.829  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.594   0.589   0.004  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.272   0.893   0.231  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.243   0.710  -0.663  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.574   1.329  -0.475  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.917  -0.082  -1.522  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.950  -1.579   0.213  1.00  0.00           H  
HETATM   16  H5  UNL     1      -4.078  -0.594   1.161  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.195   0.836   1.984  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.101  -0.878   2.447  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.122  -0.078   1.864  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.384  -1.406   0.791  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.244   1.566  -0.045  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.681   0.185  -1.109  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.898  -1.510  -1.720  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.244  -2.041  -2.114  1.00  0.00           H  
HETATM   25  H14 UNL     1       4.966  -0.715  -1.026  1.00  0.00           H  
HETATM   26  H15 UNL     1       4.406   1.141   0.459  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.022   1.727   0.897  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    7   11
CONECT    7    8   23
CONECT    8    9    9   24
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   27
END
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SMILES for HMDB0059834 (Pentylbenzene)

CCCCCC1=CC=CC=C1
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INCHI for HMDB0059834 (Pentylbenzene)

InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-AmylbenzeneHMDB
Chemical FormulaC11H16
Average Molecular Weight148.2447
Monoisotopic Molecular Weight148.125200512
IUPAC Namepentylbenzene
Traditional Namepentylbenzene
CAS Registry NumberNot Available
SMILES
CCCCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3
InChI KeyPWATWSYOIIXYMA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
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 Solubility0.0024 g/LALOGPS
logP4.81ALOGPS
logP4.26ChemAxon
logS-4.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.5 m³·mol⁻¹ChemAxon
Polarizability19.1 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]+134.0431661259
DarkChem[M-H]-131.22531661259
DeepCCS[M+H]+137.0430932474
DeepCCS[M-H]-133.52430932474
DeepCCS[M-2H]-170.96130932474
DeepCCS[M+Na]+146.24330932474
AllCCS[M+H]+133.232859911
AllCCS[M+H-H2O]+128.632859911
AllCCS[M+NH4]+137.432859911
AllCCS[M+Na]+138.632859911
AllCCS[M-H]-139.632859911
AllCCS[M+Na-2H]-141.132859911
AllCCS[M+HCOO]-142.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PentylbenzeneCCCCCC1=CC=CC=C11419.6Standard polar33892256
PentylbenzeneCCCCCC1=CC=CC=C11150.5Standard non polar33892256
PentylbenzeneCCCCCC1=CC=CC=C11148.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Pentylbenzene EI-B (Non-derivatized)splash10-0006-9100000000-2d0366b3b374b5ee38c02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentylbenzene CI-B (Non-derivatized)splash10-006t-5900000000-9b44dd941f1ca9387f812017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentylbenzene EI-B (Non-derivatized)splash10-0006-9100000000-2d0366b3b374b5ee38c02018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentylbenzene CI-B (Non-derivatized)splash10-006t-5900000000-9b44dd941f1ca9387f812018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentylbenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9400000000-7be2a557c97883139a592016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentylbenzene 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 - Pentylbenzene 10V, Positive-QTOFsplash10-0002-1900000000-b772868af56564b0b2bf2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentylbenzene 20V, Positive-QTOFsplash10-0002-8900000000-fb933e4cea868a07ca922015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentylbenzene 40V, Positive-QTOFsplash10-0a4l-9100000000-f6a8b92ad7802bb82e372015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentylbenzene 10V, Negative-QTOFsplash10-0002-0900000000-7ef302817cbd9a07af4d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentylbenzene 20V, Negative-QTOFsplash10-0002-0900000000-29d568de75d058e5eb862015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentylbenzene 40V, Negative-QTOFsplash10-0035-8900000000-16d67043dddfe8c1f7332015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentylbenzene 10V, Negative-QTOFsplash10-0002-0900000000-ab1ae225efa93f5b6fa02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentylbenzene 20V, Negative-QTOFsplash10-0002-0900000000-ab1ae225efa93f5b6fa02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentylbenzene 40V, Negative-QTOFsplash10-002f-9000000000-e60b78bd4f6b35d4f2e42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentylbenzene 10V, Positive-QTOFsplash10-0006-9300000000-6dfadd277e37439576392021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentylbenzene 20V, Positive-QTOFsplash10-052f-9100000000-c263b1aaaccef83c675b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentylbenzene 40V, Positive-QTOFsplash10-0006-9300000000-9be05898b72b11531a132021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 IDFDB003965
KNApSAcK IDNot Available
Chemspider ID10404
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10864
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