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Showing metabocard for Ethyl p-anisate (HMDB0032640)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:56 UTC
Update Date2023-02-21 17:22:34 UTC
HMDB IDHMDB0032640
Secondary Accession Numbers
  • HMDB32640
Metabolite Identification
Common NameEthyl p-anisate
DescriptionEthyl p-anisate, also known as fema 2420, belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. Based on a literature review very few articles have been published on Ethyl p-anisate.
Structure
Data?1677000154
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032640 (Ethyl p-anisate)


  Mrv0541 05061306362D          

 13 13  0  0  0  0            999 V2000
   -0.7145   -2.8875    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   -2.4750    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   -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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032640 (Ethyl p-anisate)

HMDB0032640
     RDKit          3D
Ethyl p-anisate
 25 25  0  0  0  0  0  0  0  0999 V2000
   -4.3566    0.1789   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710   -1.1055   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -1.0074   -0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677   -0.0390    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949    0.7104    0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251    0.1218    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067    1.1002    1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    1.2617    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    0.4546    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    0.6892    0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    0.0023   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947   -0.5246   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218   -0.6711   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624    0.5994   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972    0.8773   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3679   -0.1270   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -1.4205    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496   -1.8891   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118    1.7577    1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    2.0342    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845   -0.4367   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236   -0.7329    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912    0.7563   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -1.1374   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238   -1.4530   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  7 19  1  0
  8 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0032640 (Ethyl p-anisate)


  Mrv0541 05061306362D          

 13 13  0  0  0  0            999 V2000
   -0.7145   -2.8875    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   -2.4750    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   -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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032640

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-3-13-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3

> <INCHI_KEY>
FHUODBDRWMIBQP-UHFFFAOYSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.2005

> <EXACT_MASS>
180.07864425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.295093875399097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-methoxybenzoate

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.175859469

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.841898845211732

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
49.295100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-methoxybenzoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032640 (Ethyl p-anisate)

HMDB0032640
     RDKit          3D
Ethyl p-anisate
 25 25  0  0  0  0  0  0  0  0999 V2000
   -4.3566    0.1789   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710   -1.1055   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -1.0074   -0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677   -0.0390    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949    0.7104    0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251    0.1218    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067    1.1002    1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    1.2617    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    0.4546    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    0.6892    0.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    0.0023   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947   -0.5246   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218   -0.6711   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624    0.5994   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972    0.8773   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3679   -0.1270   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -1.4205    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496   -1.8891   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118    1.7577    1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    2.0342    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845   -0.4367   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236   -0.7329    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912    0.7563   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -1.1374   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238   -1.4530   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  7 19  1  0
  8 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0032640 (Ethyl p-anisate)

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      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1   13                                                       
CONECT    4    6    8                                                       
CONECT    5    7    8                                                       
CONECT    6    4    9                                                       
CONECT    7    5    9                                                       
CONECT    8    4    5   10                                                  
CONECT    9    6    7   12                                                  
CONECT   10    8   11   13                                                  
CONECT   11   10                                                            
CONECT   12    2    9                                                       
CONECT   13    3   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0032640 (Ethyl p-anisate)

COMPND    HMDB0032640
HETATM    1  C1  UNL     1      -4.357   0.179  -1.011  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.671  -1.105  -0.555  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.280  -1.007  -0.569  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.668  -0.039   0.220  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.395   0.710   0.917  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.225   0.122   0.256  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.307   1.100   1.060  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.677   1.262   1.101  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.528   0.455   0.346  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.873   0.689   0.453  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.889   0.002  -0.211  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.995  -0.525  -0.458  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.622  -0.671  -0.486  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.762   0.599  -1.848  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.497   0.877  -0.172  1.00  0.00           H  
HETATM   16  H3  UNL     1      -5.368  -0.127  -1.383  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.087  -1.420   0.423  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.950  -1.889  -1.315  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.312   1.758   1.670  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.085   2.034   1.737  1.00  0.00           H  
HETATM   21  H8  UNL     1       4.584  -0.437  -1.164  1.00  0.00           H  
HETATM   22  H9  UNL     1       5.424  -0.733   0.460  1.00  0.00           H  
HETATM   23  H10 UNL     1       5.691   0.756  -0.462  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.673  -1.137  -1.033  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.224  -1.453  -1.131  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   13
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   10   12
CONECT   10   11
CONECT   11   21   22   23
CONECT   12   13   13   24
CONECT   13   25
END
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SMILES for HMDB0032640 (Ethyl p-anisate)

CCOC(=O)C1=CC=C(OC)C=C1
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INCHI for HMDB0032640 (Ethyl p-anisate)

InChI=1S/C10H12O3/c1-3-13-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl p-anisic acidGenerator
4-Methoxy ethylbenzoateHMDB
Benzoic acid, 4-methoxy-, ethyl esterHMDB
Benzoic acid, p-methoxy-, ethyl esterHMDB
Ethyl 4-methoxybenzoateHMDB
Ethyl anisateHMDB
Ethyl ester OF 4-methoxybenzoic acidHMDB
Ethyl p-anisoateHMDB
Ethyl p-methoxybenzoateHMDB
FEMA 2420HMDB
p-Anisic acid, ethyl esterHMDB
p-Methoxybenzoic acid, ethyl esterHMDB
Ethyl 4-methoxybenzoic acidHMDB
Chemical FormulaC10H12O3
Average Molecular Weight180.2005
Monoisotopic Molecular Weight180.07864425
IUPAC Nameethyl 4-methoxybenzoate
Traditional Nameethyl 4-methoxybenzoate
CAS Registry Number94-30-4
SMILES
CCOC(=O)C1=CC=C(OC)C=C1
InChI Identifier
InChI=1S/C10H12O3/c1-3-13-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3
InChI KeyFHUODBDRWMIBQP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentP-methoxybenzoic acids and derivatives
Alternative Parents
Substituents
  • P-methoxybenzoic acid or derivatives
  • Benzoate ester
  • Anisole
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point7 - 8 °CNot Available
Boiling Point263.00 to 270.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility489.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.801 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.55 g/LALOGPS
logP2.53ALOGPS
logP2.18ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.3 m³·mol⁻¹ChemAxon
Polarizability19.3 ųChemAxon
Number of Rings1ChemAxon
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]+142.20131661259
DarkChem[M-H]-139.37531661259
DeepCCS[M+H]+141.83730932474
DeepCCS[M-H]-138.0130932474
DeepCCS[M-2H]-175.40630932474
DeepCCS[M+Na]+150.94530932474
AllCCS[M+H]+139.032859911
AllCCS[M+H-H2O]+134.832859911
AllCCS[M+NH4]+143.032859911
AllCCS[M+Na]+144.132859911
AllCCS[M-H]-141.132859911
AllCCS[M+Na-2H]-142.032859911
AllCCS[M+HCOO]-143.132859911

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, 2022.5.97 minutes32390414
Predicted by Siyang on May 30, 202215.006 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.73 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2166.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid506.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid195.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid313.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid275.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid600.3 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 Acid674.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)123.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1242.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid446.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1336.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid408.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid470.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate461.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA483.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water50.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl p-anisateCCOC(=O)C1=CC=C(OC)C=C12167.3Standard polar33892256
Ethyl p-anisateCCOC(=O)C1=CC=C(OC)C=C11429.9Standard non polar33892256
Ethyl p-anisateCCOC(=O)C1=CC=C(OC)C=C11461.8Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB010589
KNApSAcK IDC00030761
Chemspider ID21159425
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound60979
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1022271
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Pritzker D, Kanungo A, Kilicarslan T, Tyndale RF, Sellers EM: Designer drugs that are potent inhibitors of CYP2D6. J Clin Psychopharmacol. 2002 Jun;22(3):330-2. [PubMed:12006905 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details
1. Cytochrome P450 2D6
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:
CYP2D6
Uniprot ID:
P10635
Molecular weight:
55768.94