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Showing metabocard for Epoxyanethole (HMDB0034615)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:30:03 UTC
Update Date2022-03-07 02:54:10 UTC
HMDB IDHMDB0034615
Secondary Accession Numbers
  • HMDB34615
Metabolite Identification
Common NameEpoxyanethole
DescriptionEpoxyanethole belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Epoxyanethole has been detected, but not quantified in, herbs and spices. This could make epoxyanethole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Epoxyanethole.
Structure
Data?1563862591
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034615 (Epoxyanethole)


  Mrv0541 05061307572D          

 12 13  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.0145    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
   -1.1270    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034615 (Epoxyanethole)

HMDB0034615
     RDKit          3D
Epoxyanethole
 24 25  0  0  0  0  0  0  0  0999 V2000
    4.3005    0.6020    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841    1.1031   -0.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.5378   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631   -0.5233    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -1.0775    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -0.5730   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -1.1038   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528   -1.3945    0.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   -0.1607    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870    0.0723   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    0.5001   -0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    1.0719   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    0.4608    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -0.3294    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077    1.3896    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -0.9496    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806   -1.8954    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479   -1.6603   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    0.7036    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    0.4244   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -0.8773   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430    0.8629    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585    0.9050   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    1.9114   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 12  3  1  0
  9  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0034615 (Epoxyanethole)


  Mrv0541 05061307572D          

 12 13  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.0145    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
   -1.1270    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034615

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-7-10(12-7)8-3-5-9(11-2)6-4-8/h3-7,10H,1-2H3

> <INCHI_KEY>
YUWWNQUBHDXKMT-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.118436414610457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methoxyphenyl)-3-methyloxirane

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.996168438

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.13549369535711

> <JCHEM_POLAR_SURFACE_AREA>
21.759999999999998

> <JCHEM_REFRACTIVITY>
46.20830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methoxyphenyl)-3-methyloxirane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034615 (Epoxyanethole)

HMDB0034615
     RDKit          3D
Epoxyanethole
 24 25  0  0  0  0  0  0  0  0999 V2000
    4.3005    0.6020    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841    1.1031   -0.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.5378   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631   -0.5233    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -1.0775    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -0.5730   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -1.1038   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528   -1.3945    0.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   -0.1607    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870    0.0723   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    0.5001   -0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    1.0719   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9490    0.4608    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099   -0.3294    0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077    1.3896    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -0.9496    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806   -1.8954    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479   -1.6603   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    0.7036    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    0.4244   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -0.8773   -0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430    0.8629    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585    0.9050   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    1.9114   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 12  3  1  0
  9  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

PDB for HMDB0034615 (Epoxyanethole)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.437  10.574   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   5.954   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.437   5.954   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770   7.494   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.437   7.494   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      -2.104   5.184   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.104   8.264   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.104   3.644   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.104   9.804   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.874   2.310   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   11                                                            
CONECT    3    5    8                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    1   10   12                                                  
CONECT    8    3    4   10                                                  
CONECT    9    5    6   11                                                  
CONECT   10    7    8   12                                                  
CONECT   11    2    9                                                       
CONECT   12    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0034615 (Epoxyanethole)

COMPND    HMDB0034615
HETATM    1  C1  UNL     1       4.300   0.602   0.647  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.284   1.103  -0.186  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.020   0.538  -0.170  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.763  -0.523   0.671  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.492  -1.078   0.674  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.475  -0.573  -0.142  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.858  -1.104  -0.203  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.553  -1.395   0.938  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.871  -0.161   0.445  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.087   0.072  -0.396  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.189   0.500  -0.982  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.063   1.072  -1.009  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.949   0.461   1.696  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.710  -0.329   0.217  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.108   1.390   0.665  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.512  -0.950   1.334  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.281  -1.895   1.317  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.148  -1.660  -1.093  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.522   0.704   1.009  1.00  0.00           H  
HETATM   20  H8  UNL     1      -3.719   0.424  -1.402  1.00  0.00           H  
HETATM   21  H9  UNL     1      -4.617  -0.877  -0.577  1.00  0.00           H  
HETATM   22  H10 UNL     1      -4.743   0.863   0.042  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.958   0.905  -1.635  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.258   1.911  -1.676  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   11
CONECT    7    8    9   18
CONECT    8    9
CONECT    9   10   19
CONECT   10   20   21   22
CONECT   11   12   12   23
CONECT   12   24
END
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SMILES for HMDB0034615 (Epoxyanethole)

COC1=CC=C(C=C1)C1OC1C
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INCHI for HMDB0034615 (Epoxyanethole)

InChI=1S/C10H12O2/c1-7-10(12-7)8-3-5-9(11-2)6-4-8/h3-7,10H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(4-Methoxyphenyl)-3-methyl-oxiraneHMDB
2-(4-Methoxyphenyl)-3-methyloxiraneHMDB
Anethole 1,2-oxideHMDB
Dihydrolipoic acid methyl esterHMDB
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Name2-(4-methoxyphenyl)-3-methyloxirane
Traditional Name2-(4-methoxyphenyl)-3-methyloxirane
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1)C1OC1C
InChI Identifier
InChI=1S/C10H12O2/c1-7-10(12-7)8-3-5-9(11-2)6-4-8/h3-7,10H,1-2H3
InChI KeyYUWWNQUBHDXKMT-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
  • Anisole
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point182 - 184 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.47 g/LALOGPS
logP1.75ALOGPS
logP2ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area21.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.21 m³·mol⁻¹ChemAxon
Polarizability18.12 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.66631661259
DarkChem[M-H]-136.72131661259
DeepCCS[M+H]+136.93430932474
DeepCCS[M-H]-133.59130932474
DeepCCS[M-2H]-170.56630932474
DeepCCS[M+Na]+146.10530932474
AllCCS[M+H]+136.232859911
AllCCS[M+H-H2O]+131.632859911
AllCCS[M+NH4]+140.532859911
AllCCS[M+Na]+141.732859911
AllCCS[M-H]-138.532859911
AllCCS[M+Na-2H]-139.332859911
AllCCS[M+HCOO]-140.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EpoxyanetholeCOC1=CC=C(C=C1)C1OC1C2093.3Standard polar33892256
EpoxyanetholeCOC1=CC=C(C=C1)C1OC1C1327.6Standard non polar33892256
EpoxyanetholeCOC1=CC=C(C=C1)C1OC1C1393.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Epoxyanethole GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fr-2900000000-32665b4bda97c62bce462017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Epoxyanethole 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 - Epoxyanethole 10V, Positive-QTOFsplash10-014i-0900000000-65d0663199e9d43e14a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxyanethole 20V, Positive-QTOFsplash10-014i-0900000000-f4cfa2fc80cdf5d2c0172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxyanethole 40V, Positive-QTOFsplash10-0a59-5900000000-1bb2342e2852b3350cc72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxyanethole 10V, Negative-QTOFsplash10-03di-0900000000-c3550e55ca97a21725092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxyanethole 20V, Negative-QTOFsplash10-03di-1900000000-a4792d0746362099c79c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxyanethole 40V, Negative-QTOFsplash10-0aos-4900000000-3fee6c92343f1e268f342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxyanethole 10V, Negative-QTOFsplash10-03di-0900000000-8db47caa9667c101bd0f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxyanethole 20V, Negative-QTOFsplash10-001i-2900000000-cb5877070b5ac6c03e082021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxyanethole 40V, Negative-QTOFsplash10-05ox-9800000000-af73cbfa9810d2d4340e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxyanethole 10V, Positive-QTOFsplash10-00xr-0900000000-1e6e95383b8e52f9c5af2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxyanethole 20V, Positive-QTOFsplash10-00dj-1900000000-8c65be72d832c75b88bb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Epoxyanethole 40V, Positive-QTOFsplash10-0g2c-9300000000-6ba99a4efa0ff141da302021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB013133
KNApSAcK IDNot Available
Chemspider ID130934
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound148535
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .