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Showing metabocard for Divinylbenzene (HMDB0251501)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:51:43 UTC
Update Date2021-09-26 23:03:31 UTC
HMDB IDHMDB0251501
Secondary Accession NumbersNone
Metabolite Identification
Common NameDivinylbenzene
Description1,2-diethenylbenzene belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Based on a literature review very few articles have been published on 1,2-diethenylbenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Divinylbenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Divinylbenzene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251501 (Divinylbenzene)


  Mrv1533004241523562D          

 10 10  0  0  0  0            999 V2000
    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
   -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  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  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
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3D MOL for HMDB0251501 (Divinylbenzene)

HMDB0251501
     RDKit          3D
Divinylbenzene
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.0913    0.1798   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -0.4347    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    0.2191   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    1.4894   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055    2.1590   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987    1.5829   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526    0.3023    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -0.3596    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   -1.6850    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -2.3367    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883    1.1923   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162   -0.3621   -0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -1.4979    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    2.0024   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721    3.1562   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    2.0782   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829   -0.1395    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380   -2.2039    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -3.3448    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957   -1.9973    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  3
  8  3  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0251501 (Divinylbenzene)


  Mrv1533004241523562D          

 10 10  0  0  0  0            999 V2000
    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
   -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  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  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251501

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CC1=CC=CC=C1C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H10/c1-3-9-7-5-6-8-10(9)4-2/h3-8H,1-2H2

> <INCHI_KEY>
MYRTYDVEIRVNKP-UHFFFAOYSA-N

> <FORMULA>
C10H10

> <MOLECULAR_WEIGHT>
130.19

> <EXACT_MASS>
130.078250322

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.437634329577108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-diethenylbenzene

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.446649952

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
45.4306

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
divinylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0251501 (Divinylbenzene)

HMDB0251501
     RDKit          3D
Divinylbenzene
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.0913    0.1798   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -0.4347    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    0.2191   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    1.4894   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055    2.1590   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987    1.5829   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526    0.3023    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -0.3596    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   -1.6850    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -2.3367    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883    1.1923   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162   -0.3621   -0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -1.4979    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    2.0024   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721    3.1562   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    2.0782   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829   -0.1395    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380   -2.2039    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -3.3448    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957   -1.9973    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  3
  8  3  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0251501 (Divinylbenzene)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   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 HMDB0251501 (Divinylbenzene)

COMPND    HMDB0251501
HETATM    1  C1  UNL     1       3.091   0.180  -0.193  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.948  -0.435   0.013  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.658   0.219  -0.159  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.604   1.489  -0.693  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.605   2.159  -0.876  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.799   1.583  -0.533  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.753   0.302   0.006  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.555  -0.360   0.187  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.581  -1.685   0.765  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.691  -2.337   1.033  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.188   1.192  -0.498  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.016  -0.362  -0.047  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.970  -1.498   0.325  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.504   2.002  -0.989  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.572   3.156  -1.302  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.750   2.078  -0.664  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.683  -0.139   0.272  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.338  -2.204   1.011  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.634  -3.345   1.474  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.696  -1.997   0.869  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4    4    8
CONECT    4    5   14
CONECT    5    6    6   15
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9
CONECT    9   10   10   18
CONECT   10   19   20
END
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SMILES for HMDB0251501 (Divinylbenzene)

C=CC1=CC=CC=C1C=C
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INCHI for HMDB0251501 (Divinylbenzene)

InChI=1S/C10H10/c1-3-9-7-5-6-8-10(9)4-2/h3-8H,1-2H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-DivinylbenzeneMeSH
Divinyl benzeneMeSH
Chemical FormulaC10H10
Average Molecular Weight130.19
Monoisotopic Molecular Weight130.078250322
IUPAC Name1,2-diethenylbenzene
Traditional Namedivinylbenzene
CAS Registry NumberNot Available
SMILES
C=CC1=CC=CC=C1C=C
InChI Identifier
InChI=1S/C10H10/c1-3-9-7-5-6-8-10(9)4-2/h3-8H,1-2H2
InChI KeyMYRTYDVEIRVNKP-UHFFFAOYSA-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
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
logP3.58ALOGPS
logP3.45ChemAxon
logS-3.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.43 m³·mol⁻¹ChemAxon
Polarizability15.44 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
DeepCCS[M+H]+133.39330932474
DeepCCS[M-H]-131.00230932474
DeepCCS[M-2H]-167.10330932474
DeepCCS[M+Na]+142.130932474
AllCCS[M+H]+122.932859911
AllCCS[M+H-H2O]+118.032859911
AllCCS[M+NH4]+127.432859911
AllCCS[M+Na]+128.732859911
AllCCS[M-H]-122.032859911
AllCCS[M+Na-2H]-123.632859911
AllCCS[M+HCOO]-125.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202216.5861 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.68 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2408.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid641.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid257.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid441.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid347.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid690.9 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 Acid801.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)435.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1492.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid546.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1520.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid495.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid478.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate623.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA466.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water96.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DivinylbenzeneC=CC1=CC=CC=C1C=C1527.6Standard polar33892256
DivinylbenzeneC=CC1=CC=CC=C1C=C1076.0Standard non polar33892256
DivinylbenzeneC=CC1=CC=CC=C1C=C1055.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Divinylbenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f89-3900000000-f5ad2f647007d71143fa2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Divinylbenzene 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 - Divinylbenzene 10V, Positive-QTOFsplash10-001i-0900000000-6b1ab43d29a936dd6e412016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Divinylbenzene 20V, Positive-QTOFsplash10-001i-0900000000-032d3236b36d434cdcdc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Divinylbenzene 40V, Positive-QTOFsplash10-0v00-9800000000-658a471a7e2d2716efc22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Divinylbenzene 10V, Negative-QTOFsplash10-004i-0900000000-a63a20f418e9ca1d89b42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Divinylbenzene 20V, Negative-QTOFsplash10-004i-0900000000-c28b86cc53f6a90171a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Divinylbenzene 40V, Negative-QTOFsplash10-0h00-1900000000-82415515bf6a12dfddec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Divinylbenzene 10V, Positive-QTOFsplash10-001i-0900000000-8ce0a379bcf1175af28e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Divinylbenzene 20V, Positive-QTOFsplash10-003r-9800000000-5a5cf4f443454ef10b2b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Divinylbenzene 40V, Positive-QTOFsplash10-004i-9200000000-2d4908253bab77c0a03c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Divinylbenzene 10V, Negative-QTOFsplash10-004i-0900000000-871f250e5538f6d843d22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Divinylbenzene 20V, Negative-QTOFsplash10-004i-0900000000-6489f5d2e6218fd7076f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Divinylbenzene 40V, Negative-QTOFsplash10-004i-5900000000-89d475529313fb6f54282021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID60033
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound66666
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]