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Showing metabocard for Propylbenzene (HMDB0059877)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-03-07 21:34:30 UTC
Update Date2022-03-07 03:17:37 UTC
HMDB IDHMDB0059877
Secondary Accession Numbers
  • HMDB59877
Metabolite Identification
Common NamePropylbenzene
DescriptionPropylbenzene, also known as 1-phenylpropane or isocumene, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Propylbenzene is possibly neutral. These are aromatic compounds containing a benzene substituted at one or more positions.
Structure
Data?1563865986
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059877 (Propylbenzene)


  Mrv1652309272007392D          

  9  9  0  0  0  0            999 V2000
    0.5802    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    1.9295    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  1  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
M  END
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3D MOL for HMDB0059877 (Propylbenzene)

HMDB0059877
     RDKit          3D
Propylbenzene
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.2332    0.1234    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    0.1800    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515   -0.2267   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834   -0.1452   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -1.2584    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -1.1697    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    0.0225    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    1.1318   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652    1.0345   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    1.0476    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503    0.0569   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002   -0.7228    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -0.4553    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056    1.2278    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    0.5249   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -1.2279   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -2.1643    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634   -2.0139    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    0.0722    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    2.0763   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    1.8866   -1.0050 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  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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3D SDF for HMDB0059877 (Propylbenzene)


  Mrv1652309272007392D          

  9  9  0  0  0  0            999 V2000
    0.5802    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    1.9295    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  1  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
M  END
> <DATABASE_ID>
HMDB0059877

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3

> <INCHI_KEY>
ODLMAHJVESYWTB-UHFFFAOYSA-N

> <FORMULA>
C9H12

> <MOLECULAR_WEIGHT>
120.1916

> <EXACT_MASS>
120.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.971669539084042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propylbenzene

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.3758045353333332

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.3012

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0059877 (Propylbenzene)

HMDB0059877
     RDKit          3D
Propylbenzene
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.2332    0.1234    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    0.1800    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515   -0.2267   -0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834   -0.1452   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -1.2584    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -1.1697    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    0.0225    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5173    1.1318   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652    1.0345   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    1.0476    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503    0.0569   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002   -0.7228    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335   -0.4553    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056    1.2278    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    0.5249   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -1.2279   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -2.1643    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634   -2.0139    0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    0.0722    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    2.0763   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    1.8866   -1.0050 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  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
M  END
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PDB for HMDB0059877 (Propylbenzene)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0       1.083   3.602   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.250   2.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.250   1.292   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.083   0.522   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.417   1.292   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.417   2.832   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.750   3.602   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.084   2.832   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.417   3.602   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                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0059877 (Propylbenzene)

COMPND    HMDB0059877
HETATM    1  C1  UNL     1       3.233   0.123   0.242  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.746   0.180   0.507  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.952  -0.227  -0.732  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.483  -0.145  -0.390  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.097  -1.258   0.124  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.438  -1.170   0.439  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.128   0.022   0.233  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.517   1.132  -0.279  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.165   1.034  -0.594  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.746   1.048   0.606  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.450   0.057  -0.849  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.700  -0.723   0.806  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.434  -0.455   1.350  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.506   1.228   0.777  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.149   0.525  -1.533  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.245  -1.228  -1.085  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.524  -2.164   0.268  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.963  -2.014   0.844  1.00  0.00           H  
HETATM   19  H10 UNL     1      -4.183   0.072   0.487  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.033   2.076  -0.450  1.00  0.00           H  
HETATM   21  H12 UNL     1      -0.629   1.887  -1.005  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5    5    9
CONECT    5    6   17
CONECT    6    7    7   18
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   21
END
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SMILES for HMDB0059877 (Propylbenzene)

CCCC1=CC=CC=C1
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INCHI for HMDB0059877 (Propylbenzene)

InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-PhenylpropaneChEBI
1-PropylbenzeneChEBI
IsocumeneChEBI
N-PropylbenzeneChEBI
PhenylpropaneChEBI
N-Propylbenzene ion (1+)HMDB
Chemical FormulaC9H12
Average Molecular Weight120.1916
Monoisotopic Molecular Weight120.093900384
IUPAC Namepropylbenzene
Traditional Namepropylbenzene
CAS Registry NumberNot Available
SMILES
CCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
InChI KeyODLMAHJVESYWTB-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
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.032 g/LALOGPS
logP3.86ALOGPS
logP3.38ChemAxon
logS-3.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.3 m³·mol⁻¹ChemAxon
Polarizability14.97 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]+124.38531661259
DarkChem[M-H]-122.3631661259
DeepCCS[M+H]+126.55830932474
DeepCCS[M-H]-123.54130932474
DeepCCS[M-2H]-160.39430932474
DeepCCS[M+Na]+135.27230932474
AllCCS[M+H]+123.632859911
AllCCS[M+H-H2O]+118.732859911
AllCCS[M+NH4]+128.232859911
AllCCS[M+Na]+129.532859911
AllCCS[M-H]-127.932859911
AllCCS[M+Na-2H]-130.032859911
AllCCS[M+HCOO]-132.332859911

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, 2022.6.88 minutes32390414
Predicted by Siyang on May 30, 202217.4707 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.32 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2198.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid677.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid266.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid465.9 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 Acid749.4 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 Acid791.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)267.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1522.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid608.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1535.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid518.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid490.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate564.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA462.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water41.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PropylbenzeneCCCC1=CC=CC=C11203.0Standard polar33892256
PropylbenzeneCCCC1=CC=CC=C1951.8Standard non polar33892256
PropylbenzeneCCCC1=CC=CC=C1945.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Propylbenzene EI-B (Non-derivatized)splash10-0006-9100000000-47a24ddaa2a5f5cdc82e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propylbenzene EI-B (Non-derivatized)splash10-0006-9100000000-793ec8742b70e03861552017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propylbenzene EI-B (Non-derivatized)splash10-0006-9100000000-d08eb3639b3ae1a56d8b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propylbenzene CI-B (Non-derivatized)splash10-00di-1900000000-b0853d26db8bca3070a12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propylbenzene EI-B (Non-derivatized)splash10-0006-9100000000-47a24ddaa2a5f5cdc82e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propylbenzene EI-B (Non-derivatized)splash10-0006-9100000000-793ec8742b70e03861552018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propylbenzene EI-B (Non-derivatized)splash10-0006-9100000000-d08eb3639b3ae1a56d8b2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propylbenzene CI-B (Non-derivatized)splash10-00di-1900000000-b0853d26db8bca3070a12018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propylbenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-df80c62fc13341878f892016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propylbenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propylbenzene 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 - Propylbenzene 10V, Positive-QTOFsplash10-00di-0900000000-fd9f44531b937f7f3a232016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylbenzene 20V, Positive-QTOFsplash10-00di-4900000000-52e17c242ab1f28da63f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylbenzene 40V, Positive-QTOFsplash10-0006-9100000000-65eb42d053e30359d2672016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylbenzene 10V, Negative-QTOFsplash10-014i-0900000000-4d0144392649c6281a312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylbenzene 20V, Negative-QTOFsplash10-014i-0900000000-6df38086b2e0c908f3692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylbenzene 40V, Negative-QTOFsplash10-0gdl-9800000000-145d4615081d875817cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylbenzene 10V, Positive-QTOFsplash10-00dl-8900000000-66b3e3be703fa92ab9b22021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylbenzene 20V, Positive-QTOFsplash10-002f-9000000000-00c2d6fbceefdf6b99b42021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylbenzene 40V, Positive-QTOFsplash10-002f-9000000000-7ff089efebee810088cd2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylbenzene 10V, Negative-QTOFsplash10-014i-0900000000-794ffb5dd5f7d8f3ef502021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylbenzene 20V, Negative-QTOFsplash10-014i-3900000000-2b589a406f55eb8b11752021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propylbenzene 40V, Negative-QTOFsplash10-004l-9000000000-82e7098c95e5ef3542022021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPropylbenzene
METLIN IDNot Available
PubChem Compound7668
PDB IDNot Available
ChEBI ID42630
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