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Showing metabocard for 1-ethenyl-4-methoxy-benzene (HMDB0303884)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:22:40 UTC
Update Date2021-09-24 05:22:40 UTC
HMDB IDHMDB0303884
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-ethenyl-4-methoxy-benzene
Description1-ethenyl-4-methoxybenzene belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on 1-ethenyl-4-methoxybenzene.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303884 (1-ethenyl-4-methoxy-benzene)


  Mrv1533004241516052D          

 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 O   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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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  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
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
M  END
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3D MOL for HMDB0303884 (1-ethenyl-4-methoxy-benzene)

HMDB0303884
     RDKit          3D
1-ethenyl-4-methoxy-benzene
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.5635    0.8446    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.2308    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.2870    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -1.4643    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -1.5593    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488   -0.4656   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -0.6280   -0.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947    0.3799   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748    0.6924   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168    0.7947   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948    1.7493   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388    0.8284    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   -1.1387    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972   -2.3390    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551   -2.5038    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769    0.8781    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270    1.1665   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684   -0.0377   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138    1.5536   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663    1.7666   -0.3949 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  1  0
  6  9  1  0
  9 10  2  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0303884 (1-ethenyl-4-methoxy-benzene)


  Mrv1533004241516052D          

 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 O   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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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  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
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303884

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O/c1-3-8-4-6-9(10-2)7-5-8/h3-7H,1H2,2H3

> <INCHI_KEY>
UAJRSHJHFRVGMG-UHFFFAOYSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.178

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.194132473470242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethenyl-4-methoxybenzene

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.5522766183333334

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.822089148337399

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
42.20750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzene, 1-ethenyl-4-methoxy-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303884 (1-ethenyl-4-methoxy-benzene)

HMDB0303884
     RDKit          3D
1-ethenyl-4-methoxy-benzene
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.5635    0.8446    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.2308    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.2870    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349   -1.4643    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -1.5593    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488   -0.4656   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -0.6280   -0.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947    0.3799   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748    0.6924   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168    0.7947   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948    1.7493   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388    0.8284    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   -1.1387    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972   -2.3390    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551   -2.5038    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769    0.8781    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270    1.1665   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684   -0.0377   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138    1.5536   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663    1.7666   -0.3949 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  1  0
  6  9  1  0
  9 10  2  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0303884 (1-ethenyl-4-methoxy-benzene)

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  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  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   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9    3                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0303884 (1-ethenyl-4-methoxy-benzene)

COMPND    HMDB0303884
HETATM    1  C1  UNL     1       3.563   0.845   0.219  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.867  -0.231   0.435  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.444  -0.287   0.247  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.735  -1.464   0.491  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.622  -1.559   0.324  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.349  -0.466  -0.101  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.712  -0.628  -0.249  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.595   0.380  -0.671  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.675   0.692  -0.344  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.717   0.795  -0.174  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.095   1.749  -0.113  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.639   0.828   0.378  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.370  -1.139   0.773  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.297  -2.339   0.828  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.155  -2.504   0.525  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.977   0.878   0.252  1.00  0.00           H  
HETATM   17  H7  UNL     1      -3.127   1.166  -1.277  1.00  0.00           H  
HETATM   18  H8  UNL     1      -4.468  -0.038  -1.227  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.214   1.554  -0.674  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.166   1.767  -0.395  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4    4   10
CONECT    4    5   14
CONECT    5    6    6   15
CONECT    6    7    9
CONECT    7    8
CONECT    8   16   17   18
CONECT    9   10   10   19
CONECT   10   20
END
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SMILES for HMDB0303884 (1-ethenyl-4-methoxy-benzene)

COC1=CC=C(C=C)C=C1
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INCHI for HMDB0303884 (1-ethenyl-4-methoxy-benzene)

InChI=1S/C9H10O/c1-3-8-4-6-9(10-2)7-5-8/h3-7H,1H2,2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-VinylanisoleMeSH
Chemical FormulaC9H10O
Average Molecular Weight134.178
Monoisotopic Molecular Weight134.073164942
IUPAC Name1-ethenyl-4-methoxybenzene
Traditional Namebenzene, 1-ethenyl-4-methoxy-
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C)C=C1
InChI Identifier
InChI=1S/C9H10O/c1-3-8-4-6-9(10-2)7-5-8/h3-7H,1H2,2H3
InChI KeyUAJRSHJHFRVGMG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Methoxybenzene
  • Styrene
  • Anisole
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
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
logP2.79ALOGPS
logP2.55ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.21 m³·mol⁻¹ChemAxon
Polarizability15.19 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]+125.6732859911
AllCCS[M+H-H2O]+120.86532859911
AllCCS[M+Na]+131.4532859911
AllCCS[M+NH4]+130.15532859911
AllCCS[M-H]-126.35232859911
AllCCS[M+Na-2H]-127.95532859911
AllCCS[M+HCOO]-129.77632859911
DeepCCS[M+H]+131.16230932474
DeepCCS[M-H]-127.33330932474
DeepCCS[M-2H]-164.80530932474
DeepCCS[M+Na]+140.34430932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202214.8356 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.02 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2057.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid559.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid219.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid370.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid314.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid597.1 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 Acid658.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)207.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1292.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid470.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1228.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid421.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid430.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate525.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA453.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water51.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-ethenyl-4-methoxy-benzene 10V, Positive-QTOFsplash10-000i-0900000000-77089c2cb872c2169fd22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-ethenyl-4-methoxy-benzene 20V, Positive-QTOFsplash10-000i-0900000000-57e57f8bb777e70795d22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-ethenyl-4-methoxy-benzene 40V, Positive-QTOFsplash10-0ufs-9300000000-7d1c038881ebea4b2af62019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-ethenyl-4-methoxy-benzene 10V, Negative-QTOFsplash10-001i-0900000000-2ab8dfdf4bf1a1d72bbe2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-ethenyl-4-methoxy-benzene 20V, Negative-QTOFsplash10-001i-0900000000-100bf2f21511dcc6f7b32019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-ethenyl-4-methoxy-benzene 40V, Negative-QTOFsplash10-00kr-8900000000-a9bd4bfdb3e6e7e4a74b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-ethenyl-4-methoxy-benzene 10V, Positive-QTOFsplash10-000i-0900000000-2abbd1d0336acf00ab1d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-ethenyl-4-methoxy-benzene 20V, Positive-QTOFsplash10-00kr-6900000000-fe9fea81fd4894af1ca42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-ethenyl-4-methoxy-benzene 40V, Positive-QTOFsplash10-0hk9-9000000000-0627bf56d676c41ede322021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-ethenyl-4-methoxy-benzene 10V, Negative-QTOFsplash10-001i-0900000000-b646282963ddd573b4f42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-ethenyl-4-methoxy-benzene 20V, Negative-QTOFsplash10-0f89-0900000000-e2ef3ddf429e4eaf5a492021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-ethenyl-4-methoxy-benzene 40V, Negative-QTOFsplash10-014i-5900000000-d64dfea006d14d14e18b2021-10-21Wishart 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 IDFDB029724
KNApSAcK IDC00051716
Chemspider ID11991
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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