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Showing metabocard for (E)-methyl ester 3-phenyl-2-propenoic acid (HMDB0303905)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:32:07 UTC
Update Date2021-09-24 05:32:07 UTC
HMDB IDHMDB0303905
Secondary Accession NumbersNone
Metabolite Identification
Common Name(E)-methyl ester 3-phenyl-2-propenoic acid
DescriptionMethyl cinnamate belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. Based on a literature review very few articles have been published on Methyl cinnamate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303905 ((E)-methyl ester 3-phenyl-2-propenoic acid)

  Mrv0541 02241223242D          

 12 12  0  0  0  0            999 V2000
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   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
    0.7145    3.7125    0.0000 O   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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
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3D MOL for HMDB0303905 ((E)-methyl ester 3-phenyl-2-propenoic acid)

HMDB0303905
     RDKit          3D
(E)-methyl ester 3-phenyl-2-propenoic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
    4.5292   -0.6393    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   -0.5602    0.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    0.5654   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    1.4828   -0.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    0.7170   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -0.2045    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -0.0740   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956   -1.1080    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643   -1.0103    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007    0.0859   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010    1.1029   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014    1.0140   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628   -0.7266    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204   -1.5630   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946    0.2219   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    1.6255   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039   -1.0901    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -1.9594    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -1.8323    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0907    0.1224   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467    1.9796   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071    1.8502   -0.9432 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  2  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
  6 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

3D SDF for HMDB0303905 ((E)-methyl ester 3-phenyl-2-propenoic acid)

  Mrv0541 02241223242D          

 12 12  0  0  0  0            999 V2000
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   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
    0.7145    3.7125    0.0000 O   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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303905

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+

> <INCHI_KEY>
CCRCUPLGCSFEDV-BQYQJAHWSA-N

> <FORMULA>
C10H10O2

> <MOLECULAR_WEIGHT>
162.1852

> <EXACT_MASS>
162.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.60557931365441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.515313649333333

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.801363696744574

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
47.82900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl cinnamate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303905 ((E)-methyl ester 3-phenyl-2-propenoic acid)

HMDB0303905
     RDKit          3D
(E)-methyl ester 3-phenyl-2-propenoic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
    4.5292   -0.6393    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   -0.5602    0.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    0.5654   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    1.4828   -0.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    0.7170   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -0.2045    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -0.0740   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956   -1.1080    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643   -1.0103    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007    0.0859   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010    1.1029   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014    1.0140   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628   -0.7266    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204   -1.5630   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946    0.2219   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    1.6255   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039   -1.0901    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817   -1.9594    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632   -1.8323    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0907    0.1224   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467    1.9796   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071    1.8502   -0.9432 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  2  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
  6 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

PDB for HMDB0303905 ((E)-methyl ester 3-phenyl-2-propenoic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0303905 ((E)-methyl ester 3-phenyl-2-propenoic acid)

COMPND    HMDB0303905
HETATM    1  C1  UNL     1       4.529  -0.639   0.418  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.118  -0.560   0.338  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.537   0.565  -0.217  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.275   1.483  -0.634  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.096   0.717  -0.333  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.260  -0.205   0.083  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.170  -0.074  -0.022  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.996  -1.108   0.448  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.364  -1.010   0.360  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.001   0.086  -0.183  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.201   1.103  -0.645  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.801   1.014  -0.561  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.863  -0.727   1.494  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.820  -1.563  -0.155  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.995   0.222  -0.068  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.726   1.625  -0.778  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.704  -1.090   0.520  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.482  -1.959   0.870  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.963  -1.832   0.736  1.00  0.00           H  
HETATM   20  H8  UNL     1      -5.091   0.122  -0.233  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.647   1.980  -1.078  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.207   1.850  -0.943  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8    8   12
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   11   20
CONECT   11   12   12   21
CONECT   12   22
END
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SMILES for HMDB0303905 ((E)-methyl ester 3-phenyl-2-propenoic acid)

COC(=O)\C=C\C1=CC=CC=C1
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INCHI for HMDB0303905 ((E)-methyl ester 3-phenyl-2-propenoic acid)

InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Phenyl-2-propenoic acid methylKegg
3-Phenyl-2-propenoate methylGenerator
Methyl cinnamic acidGenerator
Methyl cinnamate, ion(1-)MeSH
Methyl trans-cinnamateMeSH
Methyl cinnamate, propenoic-3-(14)C-labeledMeSH
Methyl cinnamate, cis-isomerMeSH
Methyl cinnamate, propenoic-3-(14)C-labeled, (e)-isomerMeSH
Methyl cinnamate, trans-isomerMeSH
(e)-Methyl ester 3-phenyl-2-propenoateGenerator
Chemical FormulaC10H10O2
Average Molecular Weight162.1852
Monoisotopic Molecular Weight162.068079564
IUPAC Namemethyl (2E)-3-phenylprop-2-enoate
Traditional Namemethyl cinnamate
CAS Registry NumberNot Available
SMILES
COC(=O)\C=C\C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
InChI KeyCCRCUPLGCSFEDV-BQYQJAHWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassCinnamic acid esters
Direct ParentCinnamic acid esters
Alternative Parents
Substituents
  • Cinnamic acid ester
  • Styrene
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Methyl ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029756
KNApSAcK IDC00053486
Chemspider ID21105944
KEGG Compound IDC06358
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1417571
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available