Showing metabocard for Anethole (MMDBc0033593)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:54:58 UTC
Update Date2022-12-15 22:51:56 UTC
Metabolite IDMMDBc0033593
Metabolite Identification
Common NameAnethole
DescriptionAnethole is a phenylpropene, a type of aromatic compound that occurs widely in natural essential oils. It contributes a large component of the distinctive flavors of anise and fennel (both in the botanical family Apiaceae), anise myrtle (Myrtaceae), liquorice (Fabaceae), and star anise (Illiciaceae). It is responsible for aniseed or spicy-herbal aromas. Closely related to anethole is its double-bond isomer estragole, abundant in tarragon (Asteraceae) and basil (Lamiaceae), that has a flavor reminiscent of anise.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecbaf9ce88>


  Mrv1652309272007292D          

 11 11  0  0  0  0            999 V2000
10001.127210000.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.842010000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.556810000.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2737 9999.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4231 9999.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.416110000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.701610000.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.987110000.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9870 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7015 9999.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4161 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  1  6  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecbaf9ce88>

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3D SDF for #<Metabolite:0x00007fecbaf9ce88>

  Mrv1652309272007292D          

 11 11  0  0  0  0            999 V2000
10001.127210000.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.842010000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.556810000.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2737 9999.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4231 9999.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.416110000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.701610000.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.987110000.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9870 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7015 9999.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4161 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  1  6  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033593

> <DATABASE_NAME>
MIME

> <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-ONEGZZNKSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.205

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.459332423778438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxy-4-[(1E)-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>
47.88100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anethole

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fecbaf9ce88>
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PDB for #<Metabolite:0x00007fecbaf9ce88>
HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8668.7718668.205   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8670.1058667.436   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8671.4398668.205   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8663.4448665.129   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8661.8568666.048   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8667.4438667.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8666.1108668.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8664.7768667.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8664.7768665.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8666.1098665.127   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8667.4438665.897   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    5    9                                                       
CONECT    5    4                                                            
CONECT    6    7   11    1                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10    4                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for #<Metabolite:0x00007fecbaf9ce88>
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SMILES for #<Metabolite:0x00007fecbaf9ce88>
COC1=CC=C(\C=C\C)C=C1
Download
INCHI for #<Metabolite:0x00007fecbaf9ce88>
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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Synonyms
ValueSource
(e)-1-(4-Methoxyphenyl)propeneChEBI
(e)-1-Methoxy-4-(1-propenyl)benzeneChEBI
(e)-AnetholeChEBI
(e)-p-PropenylanisoleChEBI
trans-4-(1-Propenyl)anisoleChEBI
trans-p-Methoxy-beta-methylstyreneChEBI
t-AnetholeKegg
trans-AnetholeKegg
trans-p-Methoxy-b-methylstyreneGenerator
trans-p-Methoxy-β-methylstyreneGenerator
Anethole, (Z)-isomerMeSH
1-Methoxy-4-(1-propenyl)benzeneMeSH
Anethole, (e)-isomerMeSH
p-PropenylanisoleMeSH
1-(4-Methoxyphenyl)propeneMeSH
1-Methoxy-4-(1E)-1-propen-1-ylbenzenePhytoBank
(E)-1-p-MethoxyphenylpropenePhytoBank
(E)-AnetholPhytoBank
1-Methoxy-4-[(1E)-1-propenyl]benzenePhytoBank
trans-1-(4-Methoxyphenyl)-1-propenePhytoBank
trans-1-(p-Methoxyphenyl)-1-propenePhytoBank
trans-1-(p-Methoxyphenyl)propenePhytoBank
trans-1-p-AnisylpropenePhytoBank
trans-AnetholPhytoBank
trans-p-AnetholePhytoBank
1-Methoxy-4-(1-propen-1-yl)benzenePhytoBank
1-Methoxy-4-propenylbenzenePhytoBank
1-Propene, 1-(4-methoxyphenyl)-PhytoBank
4-(1-Propenyl)anisolePhytoBank
4-(Propen-1-yl)anisolePhytoBank
4-Methoxy-1-propenylbenzenePhytoBank
4-MethoxypropenylbenzenePhytoBank
4-PropenylanisolePhytoBank
AnetholPhytoBank
AnetholePhytoBank
Anise camphorPhytoBank
IsoestragolePhytoBank
p-1-PropenylanisolePhytoBank
p-AnetholePhytoBank
p-Methoxy-beta-methylstyrenePhytoBank
p-Methoxy-β-methylstyrenePhytoBank
p-Propenylphenyl methyl etherPhytoBank
Molecular FormulaC10H12O
Average Mass148.205
Monoisotopic Mass148.088815006
IUPAC Name1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene
Traditional Nameanethole
CAS Registry Number104-46-1
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-ONEGZZNKSA-N