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Showing metabocard for 3-Methoxybenzenepropanoic acid (HMDB0011751)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2009-03-09 11:32:09 UTC
Update Date2023-02-21 17:17:36 UTC
HMDB IDHMDB0011751
Secondary Accession Numbers
  • HMDB11751
Metabolite Identification
Common Name3-Methoxybenzenepropanoic acid
Description3-Methoxybenzenepropanoic acid belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. 3-Methoxybenzenepropanoic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3-methoxybenzenepropanoic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Methoxybenzenepropanoic acid.
Structure
Data?1676999856
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011751 (3-Methoxybenzenepropanoic acid)


  Mrv1652305261923572D          

 13 13  0  0  0  0            999 V2000
   -0.7144   -1.2375    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0625    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    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
  6  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
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3D MOL for HMDB0011751 (3-Methoxybenzenepropanoic acid)

HMDB0011751
     RDKit          3D
3-Methoxybenzenepropanoic acid
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.1512    1.2254    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -0.0046    0.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -0.5239   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -1.7292   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   -2.2349   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -1.5423   -1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352   -0.3444   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    0.4673   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    0.1815    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330    1.0763    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    1.8955   -0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731    1.0713    1.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    0.1294   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264    1.3865    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834    1.1850    2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457    2.0403    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -2.2308   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -3.1964   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -1.9249   -1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416    0.3659   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542    1.5346   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    0.3216    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713   -0.8675    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118    0.6369    2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    1.0816    0.4326 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  2  0
 13  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 12 24  1  0
 13 25  1  0
M  END
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3D SDF for HMDB0011751 (3-Methoxybenzenepropanoic acid)


  Mrv1652305261923572D          

 13 13  0  0  0  0            999 V2000
   -0.7144   -1.2375    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0625    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    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
  6  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011751

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC(CCC(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)

> <INCHI_KEY>
BJJQJLOZWBZEGA-UHFFFAOYSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.2005

> <EXACT_MASS>
180.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.91202923666161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-methoxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
1.8978915046666667

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.310275000788079

> <JCHEM_PKA_STRONGEST_BASIC>
-4.825837474047496

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
48.4298

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-methoxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0011751 (3-Methoxybenzenepropanoic acid)

HMDB0011751
     RDKit          3D
3-Methoxybenzenepropanoic acid
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.1512    1.2254    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -0.0046    0.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -0.5239   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -1.7292   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   -2.2349   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -1.5423   -1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352   -0.3444   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    0.4673   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    0.1815    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330    1.0763    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    1.8955   -0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731    1.0713    1.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    0.1294   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264    1.3865    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834    1.1850    2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457    2.0403    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -2.2308   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -3.1964   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -1.9249   -1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416    0.3659   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542    1.5346   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    0.3216    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713   -0.8675    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118    0.6369    2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    1.0816    0.4326 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  2  0
 13  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 12 24  1  0
 13 25  1  0
M  END
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PDB for HMDB0011751 (3-Methoxybenzenepropanoic acid)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   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   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    3    4                                                       
CONECT    3    2    8                                                       
CONECT    4    2    9                                                       
CONECT    5    6    8                                                       
CONECT    6    5   10                                                       
CONECT    7    8    9                                                       
CONECT    8    3    5    7                                                  
CONECT    9    4    7   13                                                  
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    1    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0011751 (3-Methoxybenzenepropanoic acid)

COMPND    HMDB0011751
HETATM    1  C1  UNL     1      -3.151   1.225   1.257  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.280  -0.005   0.584  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.191  -0.524  -0.084  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.261  -1.729  -0.762  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.168  -2.235  -1.424  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.025  -1.542  -1.421  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.135  -0.344  -0.760  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.356   0.467  -0.696  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.257   0.181   0.438  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.433   1.076   0.360  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.503   1.895  -0.585  1.00  0.00           O  
HETATM   12  O3  UNL     1       4.473   1.071   1.270  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.985   0.129  -0.109  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.126   1.387   1.797  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.383   1.185   2.068  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.946   2.040   0.533  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.223  -2.231  -0.731  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.271  -3.196  -1.949  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.878  -1.925  -1.930  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.942   0.366  -1.634  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.054   1.535  -0.655  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.792   0.322   1.442  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.671  -0.867   0.374  1.00  0.00           H  
HETATM   24  H11 UNL     1       4.412   0.637   2.184  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.946   1.082   0.433  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   19
CONECT    7    8   13   13
CONECT    8    9   20   21
CONECT    9   10   22   23
CONECT   10   11   11   12
CONECT   12   24
CONECT   13   25
END
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SMILES for HMDB0011751 (3-Methoxybenzenepropanoic acid)

COC1=CC=CC(CCC(O)=O)=C1
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INCHI for HMDB0011751 (3-Methoxybenzenepropanoic acid)

InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-MethoxybenzenepropanoateGenerator
3-(3-Methoxyphenyl)propanoateHMDB, Generator
3-(3-Methoxyphenyl)propanoic acidHMDB
3-(3-Methoxyphenyl)propionateHMDB
3-(m-Methoxyphenyl)propionateHMDB
3-(m-Methoxyphenyl)propionic acidHMDB
3-MethoxybenzenepropionateHMDB
3-Methoxybenzenepropionic acidHMDB
3-MethoxydihydrocinnamateHMDB
3-Methoxydihydrocinnamic acidHMDB
m-MethoxyhydrocinnamateHMDB
m-Methoxyhydrocinnamic acidHMDB
3-(3’-Methoxyphenyl)propanoic acidHMDB
Chemical FormulaC10H12O3
Average Molecular Weight180.2005
Monoisotopic Molecular Weight180.07864425
IUPAC Name3-(3-methoxyphenyl)propanoic acid
Traditional Name3-(3-methoxyphenyl)propanoic acid
CAS Registry Number10516-71-9
SMILES
COC1=CC=CC(CCC(O)=O)=C1
InChI Identifier
InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
InChI KeyBJJQJLOZWBZEGA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassPhenylpropanoic acids
Sub ClassNot Available
Direct ParentPhenylpropanoic acids
Alternative Parents
Substituents
  • 3-phenylpropanoic-acid
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility0.7 g/LALOGPS
logP1.86ALOGPS
logP1.9ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)4.31ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.43 m³·mol⁻¹ChemAxon
Polarizability18.91 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.7731661259
DarkChem[M-H]-140.4631661259
DeepCCS[M+H]+141.50130932474
DeepCCS[M-H]-137.71330932474
DeepCCS[M-2H]-175.44730932474
DeepCCS[M+Na]+150.98630932474
AllCCS[M+H]+139.332859911
AllCCS[M+H-H2O]+135.132859911
AllCCS[M+NH4]+143.332859911
AllCCS[M+Na]+144.532859911
AllCCS[M-H]-139.732859911
AllCCS[M+Na-2H]-140.532859911
AllCCS[M+HCOO]-141.632859911

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, 2022.4.91 minutes32390414
Predicted by Siyang on May 30, 202211.8381 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.55 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid28.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1654.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid378.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid151.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid225.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid170.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid448.7 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 Acid518.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)103.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1016.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid410.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1114.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid308.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid355.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate376.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA270.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water52.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methoxybenzenepropanoic acidCOC1=CC=CC(CCC(O)=O)=C12926.7Standard polar33892256
3-Methoxybenzenepropanoic acidCOC1=CC=CC(CCC(O)=O)=C11528.7Standard non polar33892256
3-Methoxybenzenepropanoic acidCOC1=CC=CC(CCC(O)=O)=C11591.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Methoxybenzenepropanoic acid,1TMS,isomer #1COC1=CC=CC(CCC(=O)O[Si](C)(C)C)=C11660.5Semi standard non polar33892256
3-Methoxybenzenepropanoic acid,1TBDMS,isomer #1COC1=CC=CC(CCC(=O)O[Si](C)(C)C(C)(C)C)=C11885.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxybenzenepropanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00e9-2900000000-cbcff43c0e9f40784f382017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxybenzenepropanoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-0079-9520000000-965f223d46d13a8cb1bd2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxybenzenepropanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxybenzenepropanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Methoxybenzenepropanoic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-03dr-0900000000-1792caed7f89fb59e29b2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Methoxybenzenepropanoic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0079-0900000000-f26d185570d3cbe3896e2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Methoxybenzenepropanoic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-05fr-3900000000-5cfcdb647a5d8305f8662012-07-25HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxybenzenepropanoic acid 10V, Positive-QTOFsplash10-03di-0900000000-aaad58a613303808fa412017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxybenzenepropanoic acid 20V, Positive-QTOFsplash10-01q0-0900000000-9fd995f68c30243fd1a82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxybenzenepropanoic acid 40V, Positive-QTOFsplash10-0lkc-9500000000-495b2e7dd7786e1d1bd52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxybenzenepropanoic acid 10V, Negative-QTOFsplash10-004i-0900000000-cd169f8b798180e5e97d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxybenzenepropanoic acid 20V, Negative-QTOFsplash10-01t9-0900000000-2d10d0edee455bf057722017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxybenzenepropanoic acid 40V, Negative-QTOFsplash10-0aou-7900000000-b36142331b9ccf9d0e112017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxybenzenepropanoic acid 10V, Positive-QTOFsplash10-0229-0900000000-d6d0e69c9a3162f303df2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxybenzenepropanoic acid 20V, Positive-QTOFsplash10-059i-1900000000-d152d7eb896f544aaa0f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxybenzenepropanoic acid 40V, Positive-QTOFsplash10-002f-9600000000-41a819e7983bc3fa1fad2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxybenzenepropanoic acid 10V, Negative-QTOFsplash10-004i-0900000000-d23ed4e2f716c068bd112021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxybenzenepropanoic acid 20V, Negative-QTOFsplash10-0ar0-4900000000-347b147b92de704a01cd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxybenzenepropanoic acid 40V, Negative-QTOFsplash10-014i-0900000000-972f865a96261dcb891a2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2021-10-10Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 500 MHz, H2O, experimental)2012-12-05Wishart 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+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 LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
UrineDetected and Quantified3.9 (0.6-7.0) umol/mmol creatinineChildren (1-13 years old)Both
Normal		 details
UrineDetected and Quantified3.6 (0.8-26.2) umol/mmol creatinineChildren (1-13 years old)Both
Normal		 details
UrineDetected and Quantified2.2 umol/mmol creatinineNewborn (0-30 days old)BothNormal details
UrineDetected and Quantified3.4 (0.8-11.9) umol/mmol creatinineAdolescent (13-18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028423
KNApSAcK IDNot Available
Chemspider ID59714
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound66336
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Guneral F, Bachmann C: Age-related reference values for urinary organic acids in a healthy Turkish pediatric population. Clin Chem. 1994 Jun;40(6):862-6. [PubMed:8087979 ]

Enzymes

Enzyme Details
1. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
3-Methoxybenzenepropanoic acid → 3,4,5-trihydroxy-6-{[3-(3-methoxyphenyl)propanoyl]oxy}oxane-2-carboxylic aciddetails