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Showing metabocard for Anisole (HMDB0033895)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:40:09 UTC
Update Date2023-02-21 17:23:44 UTC
HMDB IDHMDB0033895
Secondary Accession Numbers
  • HMDB33895
Metabolite Identification
Common NameAnisole
DescriptionAnisole is a flavouring agent Anisole is a precursor to perfumes, insect pheromones, and pharmaceuticals. For example, synthetic anethole is prepared from anisole. Anisole undergoes electrophilic aromatic substitution reaction more quickly than does benzene, which in turn reacts more quickly than nitrobenzene. The methoxy group is an ortho/para directing group, which means that electrophilic substitution preferentially occurs at these three sites. The enhanced nucleophilicity of anisole vs benzene reflects the influence of the methoxy group, which renders the ring more electron-rich. The methoxy group strongly affects the pi cloud of the ring, moreso than the inductive effect of the electronegative oxygen.
Structure
Data?1677000224
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033895 (Anisole)


  Mrv1652305271900032D          

  8  8  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   -0.4125    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
    0.0000    0.0000    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033895 (Anisole)

HMDB0033895
     RDKit          3D
Anisole
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.7592    0.1519    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -0.7224    0.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515   -0.3758   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122    0.9157    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679    1.1931    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139    0.1937   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503   -1.1042   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880   -1.3793   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    1.0955    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514   -0.3446    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305    0.3288   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398    1.7090    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    2.2274    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681    0.4309   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774   -1.9029   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   -2.4168   -0.1588 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  2  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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3D SDF for HMDB0033895 (Anisole)


  Mrv1652305271900032D          

  8  8  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   -0.4125    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
    0.0000    0.0000    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033895

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3

> <INCHI_KEY>
RDOXTESZEPMUJZ-UHFFFAOYSA-N

> <FORMULA>
C7H8O

> <MOLECULAR_WEIGHT>
108.1378

> <EXACT_MASS>
108.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.802675921625928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
anisole

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.8155745503333334

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.824363302813164

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
32.5212

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anisole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033895 (Anisole)

HMDB0033895
     RDKit          3D
Anisole
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.7592    0.1519    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -0.7224    0.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515   -0.3758   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122    0.9157    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679    1.1931    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139    0.1937   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503   -1.1042   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880   -1.3793   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    1.0955    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514   -0.3446    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305    0.3288   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398    1.7090    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    2.2274    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681    0.4309   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774   -1.9029   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   -2.4168   -0.1588 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  2  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
M  END
Download

PDB for HMDB0033895 (Anisole)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         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  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   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  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    7                                                       
CONECT    7    5    6    8                                                  
CONECT    8    1    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0033895 (Anisole)

COMPND    HMDB0033895
HETATM    1  C1  UNL     1       2.759   0.152   0.096  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.686  -0.722   0.008  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.352  -0.376  -0.016  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.112   0.916   0.046  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.468   1.193   0.017  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.414   0.194  -0.075  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.950  -1.104  -0.137  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.588  -1.379  -0.108  1.00  0.00           C  
HETATM    9  H1  UNL     1       2.520   1.096   0.620  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.551  -0.345   0.727  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.230   0.329  -0.900  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.640   1.709   0.119  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.825   2.227   0.068  1.00  0.00           H  
HETATM   14  H6  UNL     1      -3.468   0.431  -0.096  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.677  -1.903  -0.210  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.236  -2.417  -0.159  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   12
CONECT    5    6    6   13
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8   16
END
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SMILES for HMDB0033895 (Anisole)

COC1=CC=CC=C1
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INCHI for HMDB0033895 (Anisole)

InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
AnisolChEBI
MethoxybenzeneChEBI
Methyl phenyl etherChEBI
Phenol methyl etherChEBI
Phenyl methyl etherMeSH
Anisole, 8ciHMDB
AnizolHMDB
HSDB 44HMDB
Methoxy-benzeneHMDB
Methoxy-benzene (anisol)HMDB
Methyl phenyl-etherHMDB
PhenoxymethaneHMDB
Chemical FormulaC7H8O
Average Molecular Weight108.1378
Monoisotopic Molecular Weight108.057514878
IUPAC Nameanisole
Traditional Nameanisole
CAS Registry Number100-66-3
SMILES
COC1=CC=CC=C1
InChI Identifier
InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
InChI KeyRDOXTESZEPMUJZ-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
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-37.5 °CNot Available
Boiling Point153.00 to 155.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.04 mg/mL at 25 °CNot Available
LogP2.11Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.14 g/LALOGPS
logP2.1ALOGPS
logP1.82ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.52 m³·mol⁻¹ChemAxon
Polarizability11.8 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
DarkChem[M+H]+121.67231661259
DarkChem[M-H]-118.85731661259
DeepCCS[M+H]+122.53330932474
DeepCCS[M-H]-119.89730932474
DeepCCS[M-2H]-156.2730932474
DeepCCS[M+Na]+130.92430932474
AllCCS[M+H]+120.532859911
AllCCS[M+H-H2O]+115.532859911
AllCCS[M+NH4]+125.232859911
AllCCS[M+Na]+126.532859911
AllCCS[M-H]-119.332859911
AllCCS[M+Na-2H]-121.832859911
AllCCS[M+HCOO]-124.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.2 minutes32390414
Predicted by Siyang on May 30, 202213.5581 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.07 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1796.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid529.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid208.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid349.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid286.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid528.4 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 Acid610.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)167.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1152.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid432.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1080.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid403.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid420.1 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% FA456.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water77.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AnisoleCOC1=CC=CC=C11293.4Standard polar33892256
AnisoleCOC1=CC=CC=C1898.8Standard non polar33892256
AnisoleCOC1=CC=CC=C1914.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Anisole EI-B (Non-derivatized)splash10-0ar0-9300000000-9d7f6749c18da0bb17a52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Anisole EI-B (Non-derivatized)splash10-0ar0-9500000000-a1231ee8ae74f750d8652017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Anisole EI-B (Non-derivatized)splash10-0ar0-9300000000-03da541e1b0fc350901b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Anisole EI-B (Non-derivatized)splash10-0ar0-9300000000-9d7f6749c18da0bb17a52018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Anisole EI-B (Non-derivatized)splash10-0ar0-9500000000-a1231ee8ae74f750d8652018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Anisole EI-B (Non-derivatized)splash10-0ar0-9300000000-03da541e1b0fc350901b2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Anisole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9600000000-f06ab1867fa492dc70a42016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Anisole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Anisole 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 10V, Positive-QTOFsplash10-0a4i-0900000000-fb9a846e2f1273e856512015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anisole 20V, Positive-QTOFsplash10-0a4i-0900000000-fd57d4e57fb46af8410b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anisole 40V, Positive-QTOFsplash10-0ufr-9100000000-af620e455f4ce97172992015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anisole 10V, Negative-QTOFsplash10-0a4i-0900000000-ea0356f73dec1cbb2a6f2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anisole 20V, Negative-QTOFsplash10-0a4i-0900000000-8868de2e79fc0bfe5bb92015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anisole 40V, Negative-QTOFsplash10-056r-9100000000-d3dbb7dea314eff0968f2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anisole 10V, Negative-QTOFsplash10-0a4i-0900000000-3f09649991cc4cfcf1ec2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anisole 20V, Negative-QTOFsplash10-0a4i-2900000000-5c0fe116caf5f5fa594c2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anisole 40V, Negative-QTOFsplash10-01t9-9000000000-04348f17640621a98bf52021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anisole 10V, Positive-QTOFsplash10-0a4i-0900000000-a9b5691a81bc9d4787062021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anisole 20V, Positive-QTOFsplash10-0a4i-7900000000-2fb84cb3e84d8e17e5082021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anisole 40V, Positive-QTOFsplash10-004i-9000000000-4441fb8ba209a5f3d5762021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBreast cancer details
Associated Disorders and Diseases
Disease References
Perillyl alcohol administration for cancer treatment
  1. Silva CL, Passos M, Camara JS: Solid phase microextraction, mass spectrometry and metabolomic approaches for detection of potential urinary cancer biomarkers--a powerful strategy for breast cancer diagnosis. Talanta. 2012 Jan 30;89:360-8. doi: 10.1016/j.talanta.2011.12.041. Epub 2011 Dec 22. [PubMed:22284503 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012090
KNApSAcK IDC00052810
Chemspider ID7238
KEGG Compound IDC01403
BioCyc IDCPD-395
BiGG IDNot Available
Wikipedia LinkAnisole
METLIN IDNot Available
PubChem Compound7519
PDB IDNot Available
ChEBI ID16579
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1031451
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Dong XJ, Zhu YF, Bao GH, Hu FL, Qin GW: New limonoids and a dihydrobenzofuran norlignan from the roots of Toona sinensis. Molecules. 2013 Mar 1;18(3):2840-50. doi: 10.3390/molecules18032840. [PubMed:23455673 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .