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Showing metabocard for Anethole (HMDB0030837)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:39:20 UTC
Update Date2023-02-21 17:19:42 UTC
HMDB IDHMDB0030837
Secondary Accession Numbers
  • HMDB30837
Metabolite Identification
Common NameAnethole
DescriptionAnethole belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Anethole is a sweet, anise, and balsam tasting compound. Anethole is found, on average, in the highest concentration within a few different foods, such as anises (Pimpinella anisum), star anises (Illicium verum), and fennels (Foeniculum vulgare) and in a lower concentration in sweet marjorams (Origanum majorana), sweet basils (Ocimum basilicum), and peppermints (Mentha X piperita). Anethole has also been detected, but not quantified in, several different foods, such as sweet bays (Laurus nobilis), gingers (Zingiber officinale), lemon balms (Melissa officinalis), ceylon cinnamons (Cinnamomum verum), and herbs and spices. This could make anethole a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Anethole.
Structure
Data?1676999982
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030837 (Anethole)


  Mrv1652303202019012D          

 11 11  0  0  0  0            999 V2000
   -0.7142    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  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
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030837 (Anethole)

HMDB0030837
     RDKit          3D
Anethole
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.0721    1.1723    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453   -0.2273    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752   -1.0597   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682   -0.7883   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539    0.2579    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365    0.4429    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -0.4386   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185   -0.2395   -0.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    0.8973    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -1.5173   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306   -1.7021   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934    1.6931    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045    1.7407   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    1.3431    1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -0.5904   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -2.0968   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812    0.9955    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    1.3084    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    0.8062    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712    1.7794   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360    1.0204    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294   -2.2302   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   -2.5671   -1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  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
Download

3D SDF for HMDB0030837 (Anethole)


  Mrv1652303202019012D          

 11 11  0  0  0  0            999 V2000
   -0.7142    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4293    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  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
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030837

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3-

> <INCHI_KEY>
RUVINXPYWBROJD-ARJAWSKDSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.2017

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.210626119907026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxy-4-[(1Z)-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>
anethole (trans)

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030837 (Anethole)

HMDB0030837
     RDKit          3D
Anethole
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.0721    1.1723    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453   -0.2273    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752   -1.0597   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682   -0.7883   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539    0.2579    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365    0.4429    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -0.4386   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185   -0.2395   -0.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    0.8973    0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -1.5173   -0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306   -1.7021   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934    1.6931    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045    1.7407   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    1.3431    1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -0.5904   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -2.0968   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812    0.9955    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    1.3084    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    0.8062    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712    1.7794   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360    1.0204    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294   -2.2302   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   -2.5671   -1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  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
Download

PDB for HMDB0030837 (Anethole)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -1.333   1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.333  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.001  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.333  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.333   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.001   1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.668  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.668  -2.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.333  -3.465   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.668   1.925   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.668   3.465   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    2    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0030837 (Anethole)

COMPND    HMDB0030837
HETATM    1  C1  UNL     1      -3.072   1.172   0.441  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.245  -0.227   0.060  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.275  -1.060  -0.186  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.868  -0.788  -0.130  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.254   0.258   0.428  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.137   0.443   0.336  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.945  -0.439  -0.329  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.319  -0.240  -0.410  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.899   0.897   0.207  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.326  -1.517  -0.904  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.031  -1.702  -0.818  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.093   1.693   0.270  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.404   1.741  -0.241  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.924   1.343   1.520  1.00  0.00           H  
HETATM   15  H4  UNL     1      -4.302  -0.590  -0.017  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.593  -2.097  -0.461  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.781   0.996   1.014  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.570   1.308   0.807  1.00  0.00           H  
HETATM   19  H8  UNL     1       5.000   0.806   0.290  1.00  0.00           H  
HETATM   20  H9  UNL     1       3.671   1.779  -0.416  1.00  0.00           H  
HETATM   21  H10 UNL     1       3.536   1.020   1.263  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.929  -2.230  -1.435  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.488  -2.567  -1.286  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 HMDB0030837 (Anethole)

COC1=CC=C(\C=C/C)C=C1
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INCHI for HMDB0030837 (Anethole)

InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Methoxy-4-[(1Z)-prop-1-en-1-yl]benzeneChEBI
(e)-1-(4-Methoxyphenyl)propeneHMDB
(e)-1-Methoxy-4-(1-propenyl)benzeneHMDB
(e)-1-P-MethoxyphenylpropeneHMDB
(e)-AnetholHMDB
(e)-AnetholeHMDB
(e)-P-PropenylanisoleHMDB
1-(4-Methoxyphenyl)-1(3)-propeneHMDB
1-(Methyloxy)-4-[(1E)-prop-1-en-1-yl]benzeneHMDB
1-(P-Methoxyphenyl)-propeneHMDB
1-Methoxy-4-((1E)-1-propenyl)benzeneHMDB
1-Methoxy-4-(1-propenyl)-(e)-benzeneHMDB
1-Methoxy-4-(1-propenyl)benzene, 9ciHMDB
1-Methoxy-4-(1E)-1-propen-1-yl-benzeneHMDB
1-Methoxy-4-(1E)-1-propenyl-benzeneHMDB
1-Methoxy-4-(propen-1-yl)-benzeneHMDB
1-Methoxy-4-(propenyl)-benzeneHMDB
1-Methoxy-4-propenylbenzeneHMDB
1-Methoxy-4-[(1E)-prop-1-en-1-yl]benzeneHMDB
4-Methoxy-1-propenylbenzeneHMDB
4-MethoxypropenylbenzeneHMDB
4-PropenylanisoleHMDB
Anethole, usanHMDB
Anise camphorHMDB
Anisole, P-propenyl-, (e)- (8ci)HMDB
AnistearopteneHMDB
e-AnetholeHMDB
FEMA 2086HMDB
IsoestragoleHMDB
Methoxy-4-propenylbenzeneHMDB
P-AnetholeHMDB
P-Propenyl-trans-anisoleHMDB
P-Propenylanisole, 8ciHMDB
P-Propenylphenyl methyl etherHMDB
trans-1-(4-Methoxyphenyl)-1-propeneHMDB
trans-1-(P-Methoxyphenyl)-1-propeneHMDB
trans-1-(P-Methoxyphenyl)propeneHMDB
trans-1-Methoxy-4-(1-propenyl)benzeneHMDB
trans-1-P-AnisylpropeneHMDB
trans-4-(1-Propenyl)anisoleHMDB
trans-AnetholeHMDB
trans-Anise camphorHMDB
trans-P-AnetholeHMDB
trans-P-Methoxy-beta-methylstyreneHMDB
trans-P-PropenylanisoleHMDB
Chemical FormulaC10H12O
Average Molecular Weight148.2017
Monoisotopic Molecular Weight148.088815006
IUPAC Name1-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene
Traditional Nameanethole (trans)
CAS Registry Number4180-23-8
SMILES
COC1=CC=C(\C=C/C)C=C1
InChI Identifier
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3-
InChI KeyRUVINXPYWBROJD-ARJAWSKDSA-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 effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point22.5 °CNot Available
Boiling Point237.50 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility98.68 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.168 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
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
Polarizability17.21 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]+135.84431661259
DarkChem[M-H]-132.37531661259
DeepCCS[M+H]+139.02130932474
DeepCCS[M-H]-135.19430932474
DeepCCS[M-2H]-172.76830932474
DeepCCS[M+Na]+148.30630932474
AllCCS[M+H]+129.632859911
AllCCS[M+H-H2O]+124.932859911
AllCCS[M+NH4]+133.932859911
AllCCS[M+Na]+135.232859911
AllCCS[M-H]-131.932859911
AllCCS[M+Na-2H]-133.232859911
AllCCS[M+HCOO]-134.732859911

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, 2022.7.19 minutes32390414
Predicted by Siyang on May 30, 202215.5576 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.78 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2265.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid555.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid219.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid366.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid302.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid619.9 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 Acid610.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)122.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1380.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid536.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1114.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid434.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid459.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate485.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA474.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water34.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AnetholeCOC1=CC=C(\C=C/C)C=C11819.3Standard polar33892256
AnetholeCOC1=CC=C(\C=C/C)C=C11243.7Standard non polar33892256
AnetholeCOC1=CC=C(\C=C/C)C=C11265.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Anethole GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-2900000000-0665985a70ac9c27eb532017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Anethole 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 - Anethole 10V, Positive-QTOFsplash10-0002-0900000000-436711faeb648ff2a2d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anethole 20V, Positive-QTOFsplash10-0002-2900000000-7d9dfbe23492f9be6a292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anethole 40V, Positive-QTOFsplash10-0fr6-9600000000-582716ef7e52a802bbc12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anethole 10V, Negative-QTOFsplash10-0002-0900000000-e66c5cd440af8e6d0c882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anethole 20V, Negative-QTOFsplash10-0002-0900000000-709cb24546c67c386dde2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anethole 40V, Negative-QTOFsplash10-001i-3900000000-ecda3d7970e587876f662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anethole 10V, Negative-QTOFsplash10-0002-0900000000-c2f74e33d816bec66aa02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anethole 20V, Negative-QTOFsplash10-0002-0900000000-5aa2093882ee9ccdc8862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anethole 40V, Negative-QTOFsplash10-053r-3900000000-03b30da0f9adb9d580ff2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anethole 10V, Positive-QTOFsplash10-00di-0900000000-d856cd34f2f6f83def662021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anethole 20V, Positive-QTOFsplash10-00dj-2900000000-b32a050861e7a927efa52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anethole 40V, Positive-QTOFsplash10-004i-9100000000-e059cbeab65dc16bd3b42021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002793
KNApSAcK IDC00002713
Chemspider ID1266027
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAnethole
METLIN IDNot Available
PubChem Compound1549040
PDB IDNot Available
ChEBI ID78412
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1501611
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Toth M, Schmera D, Imrei Z: Optimization of a chemical attractant for Epicometis (Tropinota) hirta Poda. Z Naturforsch C. 2004 Mar-Apr;59(3-4):288-92. [PubMed:15241942 ]
  2. Ishida T, Matsumoto T, Caldwell J, Drake A: Enantioselective biotransformation of aryl-isopropyl, -isopropenyl, and -propenyl groups by the rabbit or by the rat. Enantiomer. 1998;3(2):133-47. [PubMed:9783432 ]
  3. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .