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Showing metabocard for o-Xylene (HMDB0059851)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2013-03-07 21:32:59 UTC
Update Date2022-03-07 03:17:37 UTC
HMDB IDHMDB0059851
Secondary Accession Numbers
  • HMDB59851
Metabolite Identification
Common Nameo-Xylene
Descriptiono-Xylene, also known as O-dimethylbenzene or O-methyltoluene, belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions. o-Xylene is possibly neutral. o-Xylene is a geranium tasting compound. Outside of the human body, o-Xylene is found, on average, in the highest concentration within black walnuts. o-Xylene has also been detected, but not quantified in, several different foods, such as sweet cherries, cucumbers, evergreen blackberries, corns, and cauliflowers. This could make O-xylene a potential biomarker for the consumption of these foods. o-Xylene is a potentially toxic compound.
Structure
Data?1563865983
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059851 (o-Xylene)


  Mrv1652303202018592D          

  8  8  0  0  0  0            999 V2000
    2.1434    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
    0.7145    1.2375    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
  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059851 (o-Xylene)

HMDB0059851
     RDKit          3D
o-Xylene
 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.6793    1.2335   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    0.7137   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203    1.5122   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    0.9319   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367   -0.4536    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109   -1.2504    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342   -0.6564    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155   -1.5644    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    2.3346   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    0.9384    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    0.7408   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    2.5845   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    1.5616   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -0.8736    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142   -2.3276    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617   -1.0416    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032   -2.1136   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -2.2702    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
Download

3D SDF for HMDB0059851 (o-Xylene)


  Mrv1652303202018592D          

  8  8  0  0  0  0            999 V2000
    2.1434    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
    0.7145    1.2375    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
  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059851

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3

> <INCHI_KEY>
CTQNGGLPUBDAKN-UHFFFAOYSA-N

> <FORMULA>
C8H10

> <MOLECULAR_WEIGHT>
106.165

> <EXACT_MASS>
106.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.963866913466479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-xylene

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.000088594666667

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
36.1404

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ortho-xylene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059851 (o-Xylene)

HMDB0059851
     RDKit          3D
o-Xylene
 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.6793    1.2335   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    0.7137   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203    1.5122   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    0.9319   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367   -0.4536    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109   -1.2504    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342   -0.6564    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155   -1.5644    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    2.3346   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    0.9384    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    0.7408   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    2.5845   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    1.5616   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -0.8736    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142   -2.3276    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617   -1.0416    0.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032   -2.1136   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -2.2702    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END
Download

PDB for HMDB0059851 (o-Xylene)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
Download

3D PDB for HMDB0059851 (o-Xylene)

COMPND    HMDB0059851
HETATM    1  C1  UNL     1      -1.679   1.234  -0.047  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.288   0.714  -0.028  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.820   1.512  -0.060  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.077   0.932  -0.039  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.237  -0.454   0.014  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.111  -1.250   0.046  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.134  -0.656   0.024  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.315  -1.564   0.060  1.00  0.00           C  
HETATM    9  H1  UNL     1      -1.699   2.335  -0.189  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.171   0.938   0.922  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.219   0.741  -0.862  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.680   2.585  -0.101  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.964   1.562  -0.063  1.00  0.00           H  
HETATM   14  H6  UNL     1       3.237  -0.874   0.030  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.214  -2.328   0.087  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.262  -1.042   0.216  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.403  -2.114  -0.920  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.169  -2.270   0.911  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    7
CONECT    3    4   12
CONECT    4    5    5   13
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8
CONECT    8   16   17   18
END
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SMILES for HMDB0059851 (o-Xylene)

CC1=CC=CC=C1C
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INCHI for HMDB0059851 (o-Xylene)

InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-DimethylbenzeneChEBI
1,2-DimethylbenzolChEBI
2-XyleneChEBI
3,4-XyleneChEBI
O-DimethylbenzeneChEBI
O-MethyltolueneChEBI
O-XylolChEBI
ORTHO-xyleneChEBI
1,2-XyleneHMDB
Chemical FormulaC8H10
Average Molecular Weight106.165
Monoisotopic Molecular Weight106.07825032
IUPAC Name1,2-xylene
Traditional Nameortho-xylene
CAS Registry NumberNot Available
SMILES
CC1=CC=CC=C1C
InChI Identifier
InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
InChI KeyCTQNGGLPUBDAKN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassXylenes
Direct Parento-Xylenes
Alternative Parents
Substituents
  • O-xylene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
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 Solubility0.2 g/LALOGPS
logP3.16ALOGPS
logP3ChemAxon
logS-2.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.14 m³·mol⁻¹ChemAxon
Polarizability12.96 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]+120.13531661259
DarkChem[M-H]-117.02431661259
DeepCCS[M+H]+124.55630932474
DeepCCS[M-H]-122.16630932474
DeepCCS[M-2H]-158.4330932474
DeepCCS[M+Na]+133.14730932474
AllCCS[M+H]+115.632859911
AllCCS[M+H-H2O]+110.532859911
AllCCS[M+NH4]+120.432859911
AllCCS[M+Na]+121.832859911
AllCCS[M-H]-116.632859911
AllCCS[M+Na-2H]-119.132859911
AllCCS[M+HCOO]-121.832859911

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, 2022.4.8 minutes32390414
Predicted by Siyang on May 30, 202216.5071 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.02 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1903.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid633.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid253.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid445.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid323.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid677.7 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 Acid711.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)331.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1409.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid558.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1457.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid489.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid453.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate587.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA422.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water62.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
o-XyleneCC1=CC=CC=C1C1189.8Standard polar33892256
o-XyleneCC1=CC=CC=C1C881.3Standard non polar33892256
o-XyleneCC1=CC=CC=C1C879.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - o-Xylene EI-B (Non-derivatized)splash10-0006-9200000000-91162619463de43f7b462017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - o-Xylene EI-B (Non-derivatized)splash10-052f-9300000000-7444c78cfa46f8a9a90e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - o-Xylene CI-B (Non-derivatized)splash10-0a4i-0900000000-f15325822f4f50e0f0992017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - o-Xylene EI-B (Non-derivatized)splash10-0006-9200000000-91162619463de43f7b462018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - o-Xylene EI-B (Non-derivatized)splash10-052f-9300000000-7444c78cfa46f8a9a90e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - o-Xylene CI-B (Non-derivatized)splash10-0a4i-0900000000-f15325822f4f50e0f0992018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Xylene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-7900000000-392b6abb89b2815394322016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Xylene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Xylene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9300000000-9030a9b0de39df7365cc2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Xylene 10V, Positive-QTOFsplash10-0a4i-0900000000-7dfff6875bd00f609d902016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Xylene 20V, Positive-QTOFsplash10-0a4i-1900000000-89860e0d53bc8dcf7d902016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Xylene 40V, Positive-QTOFsplash10-0kbf-9100000000-c253aaa68babc13818102016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Xylene 10V, Negative-QTOFsplash10-0a4i-0900000000-f15589460cfaed6311482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Xylene 20V, Negative-QTOFsplash10-0a4i-0900000000-f15589460cfaed6311482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Xylene 40V, Negative-QTOFsplash10-0a4i-8900000000-a4303e6414e4609396f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Xylene 10V, Positive-QTOFsplash10-0a4i-2900000000-baa6be6925cfc2a66ea32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Xylene 20V, Positive-QTOFsplash10-0a6u-9300000000-60dd43e9895d0306f01a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Xylene 40V, Positive-QTOFsplash10-00mo-9000000000-83e0928bd11f13cdad5d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Xylene 10V, Negative-QTOFsplash10-0a4i-0900000000-861947f0491f909a25882021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Xylene 20V, Negative-QTOFsplash10-0a4i-0900000000-861947f0491f909a25882021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Xylene 40V, Negative-QTOFsplash10-0a4i-5900000000-4705a212df4e296fd1c32021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.000358 (0.000320-0.000414) uMAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
 details
BloodDetected and Quantified0.000301 (0.000264-0.000377) uMChildren (1-13 years old)Not SpecifiedNormal
    • National Health a...
 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005819
KNApSAcK IDNot Available
Chemspider ID6967
KEGG Compound IDC07212
BioCyc IDCPD-1421
BiGG IDNot Available
Wikipedia LinkO-Xylene
METLIN IDNot Available
PubChem Compound7237
PDB IDNot Available
ChEBI ID28063
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029813
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Han QJ, Wu HL, Cai CB, Tang LJ, Yu RQ: Using near-infrared spectroscopy and differential adsorption bed method to study adsorption kinetics of orthoxylene on silica gel. Talanta. 2008 Aug 15;76(4):752-7. doi: 10.1016/j.talanta.2008.04.021. Epub 2008 Apr 20. [PubMed:18656653 ]
  2. Silaev MM: [New kinetic model of the radical-chain oxidation, including competitive reactions: oxygen as an autoinhibitor]. Biofizika. 2001 Mar-Apr;46(2):203-9. [PubMed:11357330 ]
  3. van Beelen P, Fleuren-Kemila AK: Toxic effects of pentachlorophenol and other pollutants on the mineralization of acetate in several soils. Ecotoxicol Environ Saf. 1993 Aug;26(1):10-7. [PubMed:7691530 ]