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Showing metabocard for Anisole, p-propenyl- (HMDB0248443)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:45:03 UTC
Update Date2021-09-26 22:58:44 UTC
HMDB IDHMDB0248443
Secondary Accession NumbersNone
Metabolite Identification
Common NameAnisole, p-propenyl-
Descriptionanethole, also known as p-propenylanisole, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. anethole is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on anethole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Anisole, p-propenyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Anisole, p-propenyl- 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 HMDB0248443 (Anisole, p-propenyl-)


  Mrv1533004161508362D          

 11 11  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
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    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
  8  9  1  4  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0248443 (Anisole, p-propenyl-)

HMDB0248443
     RDKit          3D
Anisole, p-propenyl-
 23 23  0  0  0  0  0  0  0  0999 V2000
   -4.3012    1.1460   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    1.0924   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    0.1443    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    0.0585    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399   -1.0064    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -1.1151    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   -0.2111    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -0.3110    0.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567   -1.3118    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615    0.8153   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848    0.9732   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7556    0.7311   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212    0.5498    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903    2.2047   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233    1.8643   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -0.6145    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690   -1.7238    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351   -1.9352    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069   -1.2364    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889   -1.1870    1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487   -2.3073    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416    1.5539   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    1.8261   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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3D SDF for HMDB0248443 (Anisole, p-propenyl-)


  Mrv1533004161508362D          

 11 11  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
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    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
  8  9  1  4  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248443

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3

> <INCHI_KEY>
RUVINXPYWBROJD-UHFFFAOYSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.205

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.46051546722152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxy-4-(prop-1-en-1-yl)benzene

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
2.9389116129999997

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.822404266999745

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
47.881

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-propenylanisole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0248443 (Anisole, p-propenyl-)

HMDB0248443
     RDKit          3D
Anisole, p-propenyl-
 23 23  0  0  0  0  0  0  0  0999 V2000
   -4.3012    1.1460   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    1.0924   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    0.1443    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    0.0585    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399   -1.0064    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -1.1151    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   -0.2111    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101   -0.3110    0.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567   -1.3118    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615    0.8153   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848    0.9732   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7556    0.7311   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212    0.5498    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903    2.2047   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233    1.8643   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -0.6145    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690   -1.7238    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351   -1.9352    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069   -1.2364    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889   -1.1870    1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487   -2.3073    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416    1.5539   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    1.8261   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0248443 (Anisole, p-propenyl-)

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-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      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  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   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    6   11                                                       
CONECT   11   10    3                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0248443 (Anisole, p-propenyl-)

COMPND    HMDB0248443
HETATM    1  C1  UNL     1      -4.301   1.146  -0.276  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.811   1.092  -0.364  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.136   0.144   0.212  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.687   0.058   0.148  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.040  -1.006   0.804  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.330  -1.115   0.762  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.128  -0.211   0.094  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.510  -0.311   0.045  1.00  0.00           O  
HETATM    9  C8  UNL     1       4.257  -1.312   0.650  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.462   0.815  -0.535  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.085   0.973  -0.526  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.756   0.731  -1.206  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.621   0.550   0.604  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.590   2.205  -0.210  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.323   1.864  -0.919  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.684  -0.615   0.763  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.669  -1.724   1.334  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.835  -1.935   1.267  1.00  0.00           H  
HETATM   19  H8  UNL     1       5.307  -1.236   0.303  1.00  0.00           H  
HETATM   20  H9  UNL     1       4.189  -1.187   1.755  1.00  0.00           H  
HETATM   21  H10 UNL     1       3.849  -2.307   0.320  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.042   1.554  -1.075  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.373   1.826  -1.056  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   15
CONECT    3    4   16
CONECT    4    5    5   11
CONECT    5    6   17
CONECT    6    7    7   18
CONECT    7    8   10
CONECT    8    9
CONECT    9   19   20   21
CONECT   10   11   11   22
CONECT   11   23
END
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SMILES for HMDB0248443 (Anisole, p-propenyl-)

COC1=CC=C(C=CC)C=C1
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INCHI for HMDB0248443 (Anisole, p-propenyl-)

InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl 4-(prop-1-en-1-yl)phenyl etherChEBI
p-PropenylanisoleChEBI
1-(4-Methoxyphenyl)propeneMeSH
1-Methoxy-4-(1-propenyl)benzeneMeSH
Anethole, (e)-isomerMeSH
Anethole, (Z)-isomerMeSH
trans-AnetholeMeSH
Chemical FormulaC10H12O
Average Molecular Weight148.205
Monoisotopic Molecular Weight148.088815006
IUPAC Name1-methoxy-4-(prop-1-en-1-yl)benzene
Traditional Namep-propenylanisole
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=CC)C=C1
InChI Identifier
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3
InChI KeyRUVINXPYWBROJD-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 Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP3.4ALOGPS
logP2.94ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.88 m³·mol⁻¹ChemAxon
Polarizability17.46 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]+133.58730932474
DeepCCS[M-H]-129.75730932474
DeepCCS[M-2H]-167.15130932474
DeepCCS[M+Na]+142.6930932474
AllCCS[M+H]+131.932859911
AllCCS[M+H-H2O]+127.432859911
AllCCS[M+NH4]+136.132859911
AllCCS[M+Na]+137.332859911
AllCCS[M-H]-132.932859911
AllCCS[M+Na-2H]-134.432859911
AllCCS[M+HCOO]-136.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Anisole, p-propenyl-COC1=CC=C(C=CC)C=C11819.4Standard polar33892256
Anisole, p-propenyl-COC1=CC=C(C=CC)C=C11243.8Standard non polar33892256
Anisole, p-propenyl-COC1=CC=C(C=CC)C=C11265.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Anisole, p-propenyl- GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-2900000000-0665985a70ac9c27eb532021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Anisole, p-propenyl- 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 - Anisole, p-propenyl- 10V, Positive-QTOFsplash10-0002-0900000000-436711faeb648ff2a2d52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anisole, p-propenyl- 20V, Positive-QTOFsplash10-0002-2900000000-7d9dfbe23492f9be6a292016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anisole, p-propenyl- 40V, Positive-QTOFsplash10-0fr6-9600000000-582716ef7e52a802bbc12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anisole, p-propenyl- 10V, Negative-QTOFsplash10-0002-0900000000-e66c5cd440af8e6d0c882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anisole, p-propenyl- 20V, Negative-QTOFsplash10-0002-0900000000-709cb24546c67c386dde2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anisole, p-propenyl- 40V, Negative-QTOFsplash10-001i-3900000000-ecda3d7970e587876f662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anisole, p-propenyl- 10V, Positive-QTOFsplash10-00di-0900000000-d856cd34f2f6f83def662021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anisole, p-propenyl- 20V, Positive-QTOFsplash10-00dj-2900000000-b32a050861e7a927efa52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anisole, p-propenyl- 40V, Positive-QTOFsplash10-004i-9100000000-e059cbeab65dc16bd3b42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anisole, p-propenyl- 10V, Negative-QTOFsplash10-0002-0900000000-c2f74e33d816bec66aa02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anisole, p-propenyl- 20V, Negative-QTOFsplash10-0002-0900000000-5aa2093882ee9ccdc8862021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anisole, p-propenyl- 40V, Negative-QTOFsplash10-053r-3900000000-03b30da0f9adb9d580ff2021-10-12Wishart 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 IDC00002713
Chemspider ID7417
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAnethole
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID2716
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1375541
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 ]