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Showing metabocard for Methyl 3-phenylpropanoate (HMDB0030060)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:34:30 UTC
Update Date2023-02-21 17:19:27 UTC
HMDB IDHMDB0030060
Secondary Accession Numbers
  • HMDB30060
Metabolite Identification
Common NameMethyl 3-phenylpropanoate
DescriptionMethyl 3-phenylpropanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Methyl 3-phenylpropanoate.
Structure
Data?1676999967
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030060 (Methyl 3-phenylpropanoate)


  Mrv0541 05061304592D          

 12 12  0  0  0  0            999 V2000
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    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
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  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  1  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030060 (Methyl 3-phenylpropanoate)

HMDB0030060
     RDKit          3D
Methyl 3-phenylpropanoate
 24 24  0  0  0  0  0  0  0  0999 V2000
    4.7683   -0.5141   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416   -0.9417   -0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -0.0434   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725    1.1271   -0.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -0.4499   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    0.7539   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370    0.4260    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883    0.5763    1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094    0.2729    1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448   -0.1944    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011   -0.3457   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -0.0419   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984   -0.6260   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    0.5573   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937   -1.1502    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -1.2712   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -0.8133    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    1.6137    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    1.0358   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276    0.9467    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280    0.3937    2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855   -0.4392    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225   -0.7144   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -0.1578   -1.9476 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
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3D SDF for HMDB0030060 (Methyl 3-phenylpropanoate)


  Mrv0541 05061304592D          

 12 12  0  0  0  0            999 V2000
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    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
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  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  1  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030060

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3

> <INCHI_KEY>
RPUSRLKKXPQSGP-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.136923340752013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-phenylpropanoate

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.2014568263333327

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.027623637292609

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.73570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl B-phenylpropionate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030060 (Methyl 3-phenylpropanoate)

HMDB0030060
     RDKit          3D
Methyl 3-phenylpropanoate
 24 24  0  0  0  0  0  0  0  0999 V2000
    4.7683   -0.5141   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416   -0.9417   -0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -0.0434   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725    1.1271   -0.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -0.4499   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    0.7539   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370    0.4260    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883    0.5763    1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094    0.2729    1.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448   -0.1944    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011   -0.3457   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -0.0419   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984   -0.6260   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    0.5573   -0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937   -1.1502    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -1.2712   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -0.8133    1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    1.6137    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    1.0358   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276    0.9467    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280    0.3937    2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855   -0.4392    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225   -0.7144   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -0.1578   -1.9476 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
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PDB for HMDB0030060 (Methyl 3-phenylpropanoate)

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       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    5    6    7                                                  
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12    1   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0030060 (Methyl 3-phenylpropanoate)

COMPND    HMDB0030060
HETATM    1  C1  UNL     1       4.768  -0.514  -0.489  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.442  -0.942  -0.203  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.385  -0.043  -0.314  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.673   1.127  -0.671  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.984  -0.450  -0.025  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.088   0.754  -0.241  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.337   0.426   0.030  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.888   0.576   1.295  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.209   0.273   1.548  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.045  -0.194   0.556  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.501  -0.346  -0.704  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.182  -0.042  -0.954  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.898  -0.626  -1.580  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.891   0.557  -0.203  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.494  -1.150   0.074  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.746  -1.271  -0.730  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.933  -0.813   1.020  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.456   1.614   0.339  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.209   1.036  -1.327  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.228   0.947   2.083  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.628   0.394   2.537  1.00  0.00           H  
HETATM   22  H10 UNL     1      -5.086  -0.439   0.732  1.00  0.00           H  
HETATM   23  H11 UNL     1      -4.123  -0.714  -1.530  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.740  -0.158  -1.948  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8    8   12
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   24
END
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SMILES for HMDB0030060 (Methyl 3-phenylpropanoate)

COC(=O)CCC1=CC=CC=C1
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INCHI for HMDB0030060 (Methyl 3-phenylpropanoate)

InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl 3-phenylpropanoic acidGenerator
Benzenepropanoic acid, methyl esterHMDB
beta -Phenylpropionic acid methyl esterHMDB
beta-Phenylpropionic acid methyl esterHMDB
Dihydromethyl cinnamateHMDB
FEMA 2741HMDB
Hydrocinnamic acid, methyl esterHMDB
Hydrocinnamic acid, methyl ester (8ci)HMDB
Methyl (3-phenyi) propanoateHMDB
Methyl 3-phenylpropionateHMDB
Methyl benzenepropanoateHMDB
Methyl beta -phenylpropionateHMDB
Methyl beta-phenylpropionateHMDB
Methyl dihydrocinnamateHMDB
Methyl esterof beta -phenylpropionic acidHMDB
Methyl hydrocinnamateHMDB
Methyl phenylpropionateHMDB
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Namemethyl 3-phenylpropanoate
Traditional Namemethyl B-phenylpropionate
CAS Registry Number103-25-3
SMILES
COC(=O)CCC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChI KeyRPUSRLKKXPQSGP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Benzenoid
  • Monocyclic benzene moiety
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point91.00 to 92.00 °C. @ 4.00 mm HgThe Good Scents Company Information System
Water Solubility683.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.32Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP2.35ALOGPS
logP2.2ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.74 m³·mol⁻¹ChemAxon
Polarizability18.14 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]+137.45631661259
DarkChem[M-H]-135.42631661259
DeepCCS[M+H]+134.62930932474
DeepCCS[M-H]-131.09230932474
DeepCCS[M-2H]-168.43930932474
DeepCCS[M+Na]+143.97830932474
AllCCS[M+H]+135.432859911
AllCCS[M+H-H2O]+131.032859911
AllCCS[M+NH4]+139.532859911
AllCCS[M+Na]+140.732859911
AllCCS[M-H]-136.932859911
AllCCS[M+Na-2H]-138.032859911
AllCCS[M+HCOO]-139.232859911

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, 2022.6.91 minutes32390414
Predicted by Siyang on May 30, 202214.2459 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.24 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2024.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid484.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid189.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid302.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid208.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid558.2 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 Acid637.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)95.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1274.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid491.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1267.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid326.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid384.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate435.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA370.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water27.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl 3-phenylpropanoateCOC(=O)CCC1=CC=CC=C11903.0Standard polar33892256
Methyl 3-phenylpropanoateCOC(=O)CCC1=CC=CC=C11201.3Standard non polar33892256
Methyl 3-phenylpropanoateCOC(=O)CCC1=CC=CC=C11323.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl 3-phenylpropanoate EI-B (Non-derivatized)splash10-0udl-5900000000-bf39f462c471652299ef2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 3-phenylpropanoate EI-B (Non-derivatized)splash10-0udl-6900000000-cfb1ebefaa118add33f22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 3-phenylpropanoate EI-B (Non-derivatized)splash10-0udl-6900000000-e9a28be25660348684ac2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 3-phenylpropanoate EI-B (Non-derivatized)splash10-0udl-9800000000-ef5836e3dba1d1460b3b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 3-phenylpropanoate EI-B (Non-derivatized)splash10-0udl-5900000000-73becd76a83f69a5aad92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 3-phenylpropanoate EI-B (Non-derivatized)splash10-0udl-5900000000-bf39f462c471652299ef2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 3-phenylpropanoate EI-B (Non-derivatized)splash10-0udl-6900000000-cfb1ebefaa118add33f22018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 3-phenylpropanoate EI-B (Non-derivatized)splash10-0udl-6900000000-e9a28be25660348684ac2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 3-phenylpropanoate EI-B (Non-derivatized)splash10-0udl-9800000000-ef5836e3dba1d1460b3b2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 3-phenylpropanoate EI-B (Non-derivatized)splash10-0udl-5900000000-73becd76a83f69a5aad92018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 3-phenylpropanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9800000000-e7eaadddaafce0253cc92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 3-phenylpropanoate 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 - Methyl 3-phenylpropanoate 10V, Positive-QTOFsplash10-00lr-0900000000-fd0a63e4dc74a837a81b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-phenylpropanoate 20V, Positive-QTOFsplash10-00lr-1900000000-c15d2ded24ff3daeefb82015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-phenylpropanoate 40V, Positive-QTOFsplash10-0a4i-8900000000-4a1c736c0737fb6530452015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-phenylpropanoate 10V, Negative-QTOFsplash10-03di-0900000000-cc849b8e70188f5c765d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-phenylpropanoate 20V, Negative-QTOFsplash10-03e9-0900000000-f59b887a960d36e2174f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-phenylpropanoate 40V, Negative-QTOFsplash10-001i-4900000000-5b14842233d28dc6a57d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-phenylpropanoate 10V, Positive-QTOFsplash10-052f-6900000000-69166fdf87314734bd4e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-phenylpropanoate 20V, Positive-QTOFsplash10-052f-9500000000-c923f24e5aeba30fb9782021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-phenylpropanoate 40V, Positive-QTOFsplash10-002f-9200000000-499b79cf3a08626186f02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-phenylpropanoate 10V, Negative-QTOFsplash10-01q9-0900000000-91b80aa75a90b4dfc8d02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-phenylpropanoate 20V, Negative-QTOFsplash10-0a4i-2900000000-83c699c4866a089dde722021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-phenylpropanoate 40V, Negative-QTOFsplash10-004i-9100000000-5e94e0c0f2fefbc090f62021-09-24Wishart 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
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>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 IDFDB001368
KNApSAcK IDNot Available
Chemspider ID7360
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7643
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032981
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.