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Showing metabocard for Hydrocinnamic acid (HMDB0000764)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:09 UTC
HMDB IDHMDB0000764
Secondary Accession Numbers
  • HMDB00764
Metabolite Identification
Common NameHydrocinnamic acid
DescriptionHydrocinnamic acid, also known as 3-phenylpropanoic acid or dihydrocinnamic 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 (C6-C3). Phenylpropanoic acid can be prepared from cinnamic acid by hydrogenation. Hydrocinnamic acid is a sweet, balsamic, and cinnamon tasting compound. This compound is used frequently in cosmetic products such as perfumes, bath gels, detergent powders, liquid detergents, fabric softeners, and soaps as it gives off a floral scent. A characteristic reaction of phenylpropanoic acid is its cyclization to indanones. Phenylpropanoic acid is used in the food industry to preserve and maintain the original aroma quality of frozen foods. Phenylpropanoic acid is also added to food for technological purposes in a wide variety including manufacturing, processing, preparation, treatment, packaging, transportation or storage, and food additives. This compound is used as a sweetener as well to sweeten food and can be found in tabletop sweeteners.
Structure
Data?1676999709
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000764 (Hydrocinnamic acid)


  Mrv1652304272018552D          

 11 11  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0000764 (Hydrocinnamic acid)

HMDB0000764
     RDKit          3D
Hydrocinnamic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
    4.0705   -1.0791    0.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222   -0.4434    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    0.3955   -1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -0.6187    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455    0.2186   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    0.1193   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289   -0.8073   -0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725   -0.8484   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114    0.0454    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    0.9862    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0521    1.0034    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015    1.4041   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   -0.2031    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -1.6691    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -0.1439   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    1.2760   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   -1.5302   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465   -1.5822   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    0.0151    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    1.7074    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084    1.7545    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0000764 (Hydrocinnamic acid)


  Mrv1652304272018552D          

 11 11  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000764

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

> <INCHI_KEY>
XMIIGOLPHOKFCH-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.943854511513758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-phenylpropanoic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.0555627703333332

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.728925328917475

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.9666

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenylpropionic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0000764 (Hydrocinnamic acid)

HMDB0000764
     RDKit          3D
Hydrocinnamic acid
 21 21  0  0  0  0  0  0  0  0999 V2000
    4.0705   -1.0791    0.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222   -0.4434    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    0.3955   -1.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7935   -0.6187    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455    0.2186   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    0.1193   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289   -0.8073   -0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725   -0.8484   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114    0.0454    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    0.9862    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0521    1.0034    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015    1.4041   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   -0.2031    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -1.6691    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -0.1439   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    1.2760   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   -1.5302   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465   -1.5822   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    0.0151    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    1.7074    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084    1.7545    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0000764 (Hydrocinnamic acid)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.850   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.390   1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.160   2.667   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -6.160   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    4    5    6                                                  
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0000764 (Hydrocinnamic acid)

COMPND    HMDB0000764
HETATM    1  O1  UNL     1       4.070  -1.079   0.706  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.222  -0.443   0.028  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.598   0.396  -1.030  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.794  -0.619   0.397  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.945   0.219  -0.526  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.490   0.119  -0.249  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.329  -0.807  -0.823  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.673  -0.848  -0.520  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.211   0.045   0.374  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.392   0.986   0.965  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.052   1.003   0.642  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.701   1.404  -0.858  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.680  -0.203   1.423  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.511  -1.669   0.426  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.164  -0.144  -1.570  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.244   1.276  -0.431  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.934  -1.530  -1.536  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.346  -1.582  -0.972  1.00  0.00           H  
HETATM   19  H8  UNL     1      -4.283   0.015   0.618  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.811   1.707   1.682  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.408   1.754   1.117  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   12
CONECT    4    5   13   14
CONECT    5    6   15   16
CONECT    6    7    7   11
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   21
END
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SMILES for HMDB0000764 (Hydrocinnamic acid)

OC(=O)CCC1=CC=CC=C1
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INCHI for HMDB0000764 (Hydrocinnamic acid)

InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Phenyl-propionic acidChEBI
3-Phenylpropanoic acidChEBI
3-PhenylpropionsaeureChEBI
3PPChEBI
Benzenepropanoic acidChEBI
Benzenepropionic acidChEBI
Benzylacetic acidChEBI
beta-Phenylpropionic acidChEBI
Dihydrocinnamic acidChEBI
HydrozimtsaeureChEBI
PhenylpropanoateChEBI
3-PhenylpropanoateKegg
3-Phenylpropionic acidKegg
3-Phenyl-propionateGenerator
BenzenepropanoateGenerator
BenzenepropionateGenerator
BenzylacetateGenerator
b-PhenylpropionateGenerator
b-Phenylpropionic acidGenerator
beta-PhenylpropionateGenerator
Β-phenylpropionateGenerator
Β-phenylpropionic acidGenerator
DihydrocinnamateGenerator
Phenylpropanoic acidGenerator
3-PhenylpropionateGenerator
HydrocinnamateGenerator
3-Phenyl-N-propionateHMDB
3-Phenyl-N-propionic acidHMDB
Omega-phenylpropanoateHMDB
Omega-phenylpropanoic acidHMDB
W-PhenylpropanoateHMDB
W-Phenylpropanoic acidHMDB
3-Phenylpropionic acid, sodium saltHMDB
3-Phenyl propionic acidHMDB
Phenylpropionic acidHMDB
beta-Phenylpropanoic acidHMDB
Β-phenylpropanoic acidHMDB
Ω-phenylpropanoic acidHMDB
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Name3-phenylpropanoic acid
Traditional Name3-phenylpropionic acid
CAS Registry Number501-52-0
SMILES
OC(=O)CCC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
InChI KeyXMIIGOLPHOKFCH-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
  • Benzenoid
  • Monocyclic benzene moiety
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point45 - 48 °CNot Available
Boiling Point280.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility5.9 mg/mLNot Available
LogP1.84HANSCH,C ET AL. (1995)
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Not Available135.742http://allccs.zhulab.cn/database/detail?ID=AllCCS00000429
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.7 g/LALOGPS
logP1.84ALOGPS
logP2.06ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)4.73ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.97 m³·mol⁻¹ChemAxon
Polarizability15.94 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]+133.72331661259
DarkChem[M-H]-128.92531661259
AllCCS[M+H]+131.74432859911
AllCCS[M-H]-131.31732859911
DeepCCS[M+H]+130.64130932474
DeepCCS[M-H]-127.28830932474
DeepCCS[M-2H]-164.3730932474
DeepCCS[M+Na]+139.77930932474
AllCCS[M+H]+131.732859911
AllCCS[M+H-H2O]+127.232859911
AllCCS[M+NH4]+136.032859911
AllCCS[M+Na]+137.232859911
AllCCS[M-H]-131.332859911
AllCCS[M+Na-2H]-132.632859911
AllCCS[M+HCOO]-134.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hydrocinnamic acidOC(=O)CCC1=CC=CC=C12633.1Standard polar33892256
Hydrocinnamic acidOC(=O)CCC1=CC=CC=C11305.8Standard non polar33892256
Hydrocinnamic acidOC(=O)CCC1=CC=CC=C11375.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hydrocinnamic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CCC1=CC=CC=C11405.3Semi standard non polar33892256
Hydrocinnamic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC1=CC=CC=C11652.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Hydrocinnamic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-0udi-1920000000-829ee511cbcb511eaa0d2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydrocinnamic acid GC-MS (1 TMS)splash10-0udi-6910000000-1df0ef2a35aedd93b1f02014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydrocinnamic acid EI-B (Non-derivatized)splash10-0udl-9600000000-685b73e7f17a8be64f762017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydrocinnamic acid EI-B (Non-derivatized)splash10-0006-9400000000-6b08d11fe7d8828ea0b42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydrocinnamic acid CI-B (Non-derivatized)splash10-0udi-0900000000-271b64525610b577f87c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydrocinnamic acid EI-B (Non-derivatized)splash10-0udl-9300000000-faf8506e70502be885992017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydrocinnamic acid EI-B (Non-derivatized)splash10-0f6x-9800000000-6d3e3634b1663556c4312017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydrocinnamic acid EI-B (Non-derivatized)splash10-0udi-1940000000-4bdbde45f0dac2b3ec592017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydrocinnamic acid GC-EI-TOF (Non-derivatized)splash10-0udi-1920000000-829ee511cbcb511eaa0d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydrocinnamic acid GC-MS (Non-derivatized)splash10-0udi-6910000000-1df0ef2a35aedd93b1f02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hydrocinnamic acid GC-EI-TOF (Non-derivatized)splash10-0udi-2910000000-b14f8ca2c631d87eb8342017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydrocinnamic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6x-8900000000-bbfe334bf7c6f8fab3ed2017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydrocinnamic acid GC-MS (1 TMS) - 70eV, Positivesplash10-0596-9510000000-32f6cb9988fbfb2c022e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydrocinnamic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydrocinnamic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydrocinnamic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocinnamic acid LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative-QTOFsplash10-0002-0900000000-56bd4f79b41d2e676de82012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocinnamic acid LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative-QTOFsplash10-0002-0900000000-7cb5eea800e6e65e5ea12012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocinnamic acid LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative-QTOFsplash10-052b-2900000000-b4b013241fad936a60402012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocinnamic acid LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative-QTOFsplash10-0006-9100000000-21973848f978136e58962012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocinnamic acid ESI-TOF , Negative-QTOFsplash10-00dj-0229210000-3bd038d0275527aaf06e2017-08-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocinnamic acid ESI-TOF , Negative-QTOFsplash10-00dj-0229210000-3bd038d0275527aaf06e2017-09-12HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocinnamic acid LC-ESI-QQ , negative-QTOFsplash10-0002-0900000000-56bd4f79b41d2e676de82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocinnamic acid LC-ESI-QQ , negative-QTOFsplash10-0002-0900000000-7cb5eea800e6e65e5ea12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocinnamic acid LC-ESI-QQ , negative-QTOFsplash10-052b-2900000000-b4b013241fad936a60402017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocinnamic acid LC-ESI-QQ , negative-QTOFsplash10-0006-9100000000-21973848f978136e58962017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocinnamic acid LC-ESI-IT , negative-QTOFsplash10-0a4i-0900000000-b8bb01617b312682874b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocinnamic acid 35V, Negative-QTOFsplash10-0a4i-0900000000-5d1cbf0e902fef2a674d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocinnamic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0udi-0900000000-60af9a7ac23f783831562012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocinnamic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0006-9100000000-9009f92e094d3f88cea02012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocinnamic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-000f-9000000000-1009c57a9a26d3fd03a12012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocinnamic acid EI-B (HITACHI M-80) , Positive-QTOFsplash10-0udl-9600000000-f55343cc6dbf913455ec2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocinnamic acid EI-B (JEOL JMS-D-300) , Positive-QTOFsplash10-0006-9400000000-6b08d11fe7d8828ea0b42012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocinnamic acid CI-B (JEOL JMS-D-300) , Positive-QTOFsplash10-0udi-0900000000-271b64525610b577f87c2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hydrocinnamic acid EI-B (HITACHI M-80B) , Positive-QTOFsplash10-0udl-9300000000-0b08772b626dd7c66feb2012-08-31HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrocinnamic acid 10V, Negative-QTOFsplash10-0002-0900000000-5b044bdcdf02a8a2de012015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrocinnamic acid 20V, Negative-QTOFsplash10-0532-0900000000-c1c19922a709d7d6d7ce2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrocinnamic acid 40V, Negative-QTOFsplash10-053r-3900000000-c83fd5375468372596922015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrocinnamic acid 10V, Negative-QTOFsplash10-0002-0900000000-5b044bdcdf02a8a2de012015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrocinnamic acid 20V, Negative-QTOFsplash10-0532-0900000000-c1c19922a709d7d6d7ce2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydrocinnamic acid 40V, Negative-QTOFsplash10-053r-3900000000-c83fd5375468372596922015-05-27Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 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 Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.553 +/- 0.109 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.938 +/- 0.429 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified1.057 +/- 0.424 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified44.348 +/- 43.85 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.58 +/- 0.121 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.504 +/- 0.062 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified0.54 +/- 0.108 uMAdult (>18 years old)Male
Normal		 details
BloodDetected and Quantified2.111 +/- 1.705 uMAdult (>18 years old)Male
Normal		 details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Normal		 details
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 975 details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified199.768 +/- 141.169 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified200.433 +/- 195.772 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
FecesDetected and Quantified415.517 +/- 423.507 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified543.368 +/- 417.514 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified514.735 +/- 219.611 nmol/g wet fecesNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Not AvailableNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified76.977 (44.868-308.974) nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified284.336 +/- 246.380 nmol/g wet fecesNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal		 details
SalivaDetected and Quantified2.34 +/- 2.49 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified2.40 +/- 3.87 uMAdult (>18 years old)Not Specified
Normal
    • Sugimoto et al. (...
 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
SalivaDetected and Quantified44.28 +/- 23.39 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
 details
SalivaDetected and Quantified3.54 +/- 2.71 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified4.07 +/- 3.99 uMAdult (>18 years old)Not Specified
Normal
    • Sugimoto et al. (...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 975 details
UrineDetected and Quantified0.142 +/- 0.06 umol/mmol creatinineAdult (>18 years old)Male
Normal		 details
UrineDetected and Quantified0.181 +/- 0.038 umol/mmol creatinineAdult (>18 years old)Male
Normal		 details
UrineDetected and Quantified0.176 +/- 0.075 umol/mmol creatinineAdult (>18 years old)Male
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.5 (0.0-1.0) uMAdult (>18 years old)Both
Prostate Cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Irritable bowel syndrome		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn disease		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Irritable bowel syndrome		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleAttachment loss  details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleMissing teeth details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MalePeriodontal Probing Depth details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleProsthesis/Missing teeth details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleSupragingival Plaque details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleTooth Decay details
Associated Disorders and Diseases
Disease References
Prostate cancer
  1. Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
Irritable bowel syndrome
  1. Ponnusamy K, Choi JN, Kim J, Lee SY, Lee CH: Microbial community and metabolomic comparison of irritable bowel syndrome faeces. J Med Microbiol. 2011 Jun;60(Pt 6):817-27. doi: 10.1099/jmm.0.028126-0. Epub 2011 Feb 17. [PubMed:21330412 ]
  2. Le Gall G, Noor SO, Ridgway K, Scovell L, Jamieson C, Johnson IT, Colquhoun IJ, Kemsley EK, Narbad A: Metabolomics of fecal extracts detects altered metabolic activity of gut microbiota in ulcerative colitis and irritable bowel syndrome. J Proteome Res. 2011 Sep 2;10(9):4208-18. doi: 10.1021/pr2003598. Epub 2011 Aug 8. [PubMed:21761941 ]
Ulcerative colitis
  1. Le Gall G, Noor SO, Ridgway K, Scovell L, Jamieson C, Johnson IT, Colquhoun IJ, Kemsley EK, Narbad A: Metabolomics of fecal extracts detects altered metabolic activity of gut microbiota in ulcerative colitis and irritable bowel syndrome. J Proteome Res. 2011 Sep 2;10(9):4208-18. doi: 10.1021/pr2003598. Epub 2011 Aug 8. [PubMed:21761941 ]
  2. Azario I, Pievani A, Del Priore F, Antolini L, Santi L, Corsi A, Cardinale L, Sawamoto K, Kubaski F, Gentner B, Bernardo ME, Valsecchi MG, Riminucci M, Tomatsu S, Aiuti A, Biondi A, Serafini M: Neonatal umbilical cord blood transplantation halts skeletal disease progression in the murine model of MPS-I. Sci Rep. 2017 Aug 25;7(1):9473. doi: 10.1038/s41598-017-09958-9. [PubMed:28842642 ]
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  2. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  3. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Crohn's disease
  1. Azario I, Pievani A, Del Priore F, Antolini L, Santi L, Corsi A, Cardinale L, Sawamoto K, Kubaski F, Gentner B, Bernardo ME, Valsecchi MG, Riminucci M, Tomatsu S, Aiuti A, Biondi A, Serafini M: Neonatal umbilical cord blood transplantation halts skeletal disease progression in the murine model of MPS-I. Sci Rep. 2017 Aug 25;7(1):9473. doi: 10.1038/s41598-017-09958-9. [PubMed:28842642 ]
Attachment loss
  1. Liebsch C, Pitchika V, Pink C, Samietz S, Kastenmuller G, Artati A, Suhre K, Adamski J, Nauck M, Volzke H, Friedrich N, Kocher T, Holtfreter B, Pietzner M: The Saliva Metabolome in Association to Oral Health Status. J Dent Res. 2019 Jun;98(6):642-651. doi: 10.1177/0022034519842853. Epub 2019 Apr 26. [PubMed:31026179 ]
Missing teeth
  1. Liebsch C, Pitchika V, Pink C, Samietz S, Kastenmuller G, Artati A, Suhre K, Adamski J, Nauck M, Volzke H, Friedrich N, Kocher T, Holtfreter B, Pietzner M: The Saliva Metabolome in Association to Oral Health Status. J Dent Res. 2019 Jun;98(6):642-651. doi: 10.1177/0022034519842853. Epub 2019 Apr 26. [PubMed:31026179 ]
Periodontal Probing Depth
  1. Liebsch C, Pitchika V, Pink C, Samietz S, Kastenmuller G, Artati A, Suhre K, Adamski J, Nauck M, Volzke H, Friedrich N, Kocher T, Holtfreter B, Pietzner M: The Saliva Metabolome in Association to Oral Health Status. J Dent Res. 2019 Jun;98(6):642-651. doi: 10.1177/0022034519842853. Epub 2019 Apr 26. [PubMed:31026179 ]
Prosthesis/Missing teeth
  1. Liebsch C, Pitchika V, Pink C, Samietz S, Kastenmuller G, Artati A, Suhre K, Adamski J, Nauck M, Volzke H, Friedrich N, Kocher T, Holtfreter B, Pietzner M: The Saliva Metabolome in Association to Oral Health Status. J Dent Res. 2019 Jun;98(6):642-651. doi: 10.1177/0022034519842853. Epub 2019 Apr 26. [PubMed:31026179 ]
Supragingival Plaque
  1. Liebsch C, Pitchika V, Pink C, Samietz S, Kastenmuller G, Artati A, Suhre K, Adamski J, Nauck M, Volzke H, Friedrich N, Kocher T, Holtfreter B, Pietzner M: The Saliva Metabolome in Association to Oral Health Status. J Dent Res. 2019 Jun;98(6):642-651. doi: 10.1177/0022034519842853. Epub 2019 Apr 26. [PubMed:31026179 ]
Tooth Decay
  1. Liebsch C, Pitchika V, Pink C, Samietz S, Kastenmuller G, Artati A, Suhre K, Adamski J, Nauck M, Volzke H, Friedrich N, Kocher T, Holtfreter B, Pietzner M: The Saliva Metabolome in Association to Oral Health Status. J Dent Res. 2019 Jun;98(6):642-651. doi: 10.1177/0022034519842853. Epub 2019 Apr 26. [PubMed:31026179 ]
Associated OMIM IDs
DrugBank IDDB02024
Phenol Explorer Compound IDNot Available
FooDB IDFDB008271
KNApSAcK IDC00052317
Chemspider ID10181339
KEGG Compound IDC05629
BioCyc ID3-PHENYLPROPIONATE
BiGG IDNot Available
Wikipedia LinkPhenylpropanoic_acid
METLIN ID4153
PubChem Compound107
PDB IDNot Available
ChEBI ID28631
Food Biomarker OntologyNot Available
VMH IDPPPN
MarkerDB IDMDB00000247
Good Scents IDrw1020511
References
Synthesis ReferenceMuller, August John; Bowers, Joseph Stanton, Jr.; Eubanks, John Robert Ira; Geiger, Carey Cecil; Santobianco, John Gabriel. Process for preparing hydrocinnamic acid from cinnamaldehyde. PCT Int. Appl. (1999), 18 pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Allen MC, Stafford CG, Nocerini MR: Quantitation of 4-cyclohexyl-2-hydroxy-3-(3-methylsulfanyl-2- [2-[(morpholine-4-carbonyl)amino]-3-phenylpropionylamino]propi onylamino ) butyric acid isopropyl ester (CP-80,794), a renin inhibitor, and its hydrolytic cleavage metabolite 2-[(morpholine-4-carbonyl)amino]-3-phenylpropionic acid (CP-84,364) in dog and human plasma by high-performance liquid chromatography. J Chromatogr B Biomed Sci Appl. 1997 Aug 29;696(2):243-51. [PubMed:9323544 ]
  2. Iyer RA, Malhotra B, Khan S, Mitroka J, Bonacorsi S Jr, Waller SC, Rinehart JK, Kripalani K: Comparative biotransformation of radiolabeled [(14)C]omapatrilat and stable-labeled [(13)C(2)]omapatrilat after oral administration to rats, dogs, and humans. Drug Metab Dispos. 2003 Jan;31(1):67-75. [PubMed:12485955 ]
  3. Iyer RA, Mitroka J, Malhotra B, Bonacorsi S Jr, Waller SC, Rinehart JK, Roongta VA, Kripalani K: Metabolism of [(14)C]omapatrilat, a sulfhydryl-containing vasopeptidase inhibitor in humans. Drug Metab Dispos. 2001 Jan;29(1):60-9. [PubMed:11124231 ]
  4. Rowland I, Gibson G, Heinken A, Scott K, Swann J, Thiele I, Tuohy K: Gut microbiota functions: metabolism of nutrients and other food components. Eur J Nutr. 2018 Feb;57(1):1-24. doi: 10.1007/s00394-017-1445-8. Epub 2017 Apr 9. [PubMed:28393285 ]
  5. Jellet JJ, Forrest TP, Macdonald IA, Marrie TJ, Holdeman LV: Production of indole-3-propanoic acid and 3-(p-hydroxyphenyl)propanoic acid by Clostridium sporogenes: a convenient thin-layer chromatography detection system. Can J Microbiol. 1980 Apr;26(4):448-53. [PubMed:7378938 ]
  6. Koistinen VM (2019). Effects of Food Processing and Gut Microbial Metabolism on Whole Grain Phytochemicals: A Metabolomics Approach. In Publications of the University of Eastern Finland. Dissertations in Health Sciences., no 510 (pp. 26-58). University of Eastern Finland. [ISBN:978-952-61-3088-0 ]

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
Hydrocinnamic acid → 3,4,5-trihydroxy-6-[(3-phenylpropanoyl)oxy]oxane-2-carboxylic aciddetails