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Showing metabocard for 5-Ethenyl-2-methoxyphenol (HMDB0303765)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 04:27:37 UTC
Update Date2021-09-24 04:27:37 UTC
HMDB IDHMDB0303765
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Ethenyl-2-methoxyphenol
Description5-ethenyl-2-methoxyphenol is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 5-ethenyl-2-methoxyphenol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 5-ethenyl-2-methoxyphenol can be found in bilberry and highbush blueberry, which makes 5-ethenyl-2-methoxyphenol a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303765 (5-Ethenyl-2-methoxyphenol)


  Mrv1652304272018572D          

 11 11  0  0  0  0            999 V2000
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303765 (5-Ethenyl-2-methoxyphenol)

HMDB0303765
     RDKit          3D
5-Ethenyl-2-methoxyphenol
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.8788    0.1054    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    0.9202    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    0.4576    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    1.3757   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    0.9941   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260   -0.3379   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250   -0.7628   -0.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483    0.0276   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163   -1.2530    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -2.5924    0.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -0.8619    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853    0.5159    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303   -0.9613    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    1.9900    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    2.4120   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577    1.7220   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103    0.9151   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950    0.4089    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3952   -0.5576   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224   -2.8938    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557   -1.6237    0.3825 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  1  0
  9 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0303765 (5-Ethenyl-2-methoxyphenol)


  Mrv1652304272018572D          

 11 11  0  0  0  0            999 V2000
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303765

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-3-7-4-5-9(11-2)8(10)6-7/h3-6,10H,1H2,2H3

> <INCHI_KEY>
FXEIWOUGVRUQNK-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.038434855149077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethenyl-2-methoxyphenol

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.2487112966666665

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.863208363902421

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8878676205807094

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
44.18840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethenyl-2-methoxyphenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303765 (5-Ethenyl-2-methoxyphenol)

HMDB0303765
     RDKit          3D
5-Ethenyl-2-methoxyphenol
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.8788    0.1054    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    0.9202    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    0.4576    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    1.3757   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    0.9941   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260   -0.3379   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250   -0.7628   -0.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483    0.0276   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163   -1.2530    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655   -2.5924    0.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -0.8619    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853    0.5159    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303   -0.9613    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    1.9900    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    2.4120   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577    1.7220   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103    0.9151   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950    0.4089    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3952   -0.5576   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224   -2.8938    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557   -1.6237    0.3825 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  1  0
  9 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

PDB for HMDB0303765 (5-Ethenyl-2-methoxyphenol)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.080   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.540  -2.667   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   11                                                            
CONECT    3    1    7                                                       
CONECT    4    5    7                                                       
CONECT    5    4    9                                                       
CONECT    6    7    8                                                       
CONECT    7    3    4    6                                                  
CONECT    8    6    9   10                                                  
CONECT    9    5    8   11                                                  
CONECT   10    8                                                            
CONECT   11    2    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0303765 (5-Ethenyl-2-methoxyphenol)

COMPND    HMDB0303765
HETATM    1  C1  UNL     1       3.879   0.105   0.419  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.876   0.920   0.241  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.485   0.458   0.147  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.454   1.376  -0.043  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.869   0.994  -0.139  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.226  -0.338  -0.047  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.525  -0.763  -0.136  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.648   0.028  -0.323  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.216  -1.253   0.141  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.566  -2.592   0.234  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.124  -0.862   0.237  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.885   0.516   0.480  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.730  -0.961   0.506  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.102   1.990   0.162  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.740   2.412  -0.114  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.658   1.722  -0.287  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.410   0.915  -0.949  1.00  0.00           H  
HETATM   18  H7  UNL     1      -4.095   0.409   0.616  1.00  0.00           H  
HETATM   19  H8  UNL     1      -4.395  -0.558  -0.927  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.522  -2.894   0.168  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.856  -1.624   0.382  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4    4   11
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7    9
CONECT    7    8
CONECT    8   17   18   19
CONECT    9   10   11   11
CONECT   10   20
CONECT   11   21
END
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SMILES for HMDB0303765 (5-Ethenyl-2-methoxyphenol)

COC1=C(O)C=C(C=C)C=C1
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INCHI for HMDB0303765 (5-Ethenyl-2-methoxyphenol)

InChI=1S/C9H10O2/c1-3-7-4-5-9(11-2)8(10)6-7/h3-6,10H,1H2,2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Name5-ethenyl-2-methoxyphenol
Traditional Name5-ethenyl-2-methoxyphenol
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=C(C=C)C=C1
InChI Identifier
InChI=1S/C9H10O2/c1-3-7-4-5-9(11-2)8(10)6-7/h3-6,10H,1H2,2H3
InChI KeyFXEIWOUGVRUQNK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Phenoxy compound
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • 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 effectNot Available
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
logP1.84ALOGPS
logP2.25ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)9.86ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.19 m³·mol⁻¹ChemAxon
Polarizability16.04 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]+130.58632859911
AllCCS[M+H-H2O]+125.95332859911
AllCCS[M+Na]+136.15632859911
AllCCS[M+NH4]+134.90932859911
AllCCS[M-H]-129.55632859911
AllCCS[M+Na-2H]-130.84532859911
AllCCS[M+HCOO]-132.32632859911
DeepCCS[M+H]+135.73630932474
DeepCCS[M-H]-131.90930932474
DeepCCS[M-2H]-169.50430932474
DeepCCS[M+Na]+145.04330932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202211.7151 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.47 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1694.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid384.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid152.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid237.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid207.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid513.4 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 Acid498.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)133.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1079.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid366.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1091.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid323.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid394.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate452.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA286.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water52.7 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Ethenyl-2-methoxyphenol GC-MS (1 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethenyl-2-methoxyphenol 10V, Positive-QTOFsplash10-0udi-0900000000-dbb5bfa547b3e49735fb2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethenyl-2-methoxyphenol 20V, Positive-QTOFsplash10-0udi-0900000000-98e88fb362292a9f80fb2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethenyl-2-methoxyphenol 40V, Positive-QTOFsplash10-0fba-9100000000-85dbde60f2b6d16939b42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethenyl-2-methoxyphenol 10V, Negative-QTOFsplash10-0002-0900000000-e64af3d139d7193b2b3e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethenyl-2-methoxyphenol 20V, Negative-QTOFsplash10-0002-0900000000-c57ad802a6f7b8da4e6d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethenyl-2-methoxyphenol 40V, Negative-QTOFsplash10-057i-9800000000-366140aaf36c837d2cfd2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethenyl-2-methoxyphenol 10V, Positive-QTOFsplash10-0udi-0900000000-4471760a547a495f3c9a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethenyl-2-methoxyphenol 20V, Positive-QTOFsplash10-0udi-3900000000-3a838a77df80196094e12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethenyl-2-methoxyphenol 40V, Positive-QTOFsplash10-0fb9-9000000000-1e2ae2348deb1d4dbaf32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethenyl-2-methoxyphenol 10V, Negative-QTOFsplash10-0002-0900000000-e0b12c10ffeec106d7592021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethenyl-2-methoxyphenol 20V, Negative-QTOFsplash10-000t-0900000000-3b3431867eabf6a6a8852021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethenyl-2-methoxyphenol 40V, Negative-QTOFsplash10-0002-9600000000-e12545f93fb51f671d892021-10-21Wishart 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 IDFDB021247
KNApSAcK IDNot Available
Chemspider ID8617276
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10441857
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