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Showing metabocard for Methyl cinnamate (HMDB0033833)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:36:28 UTC
Update Date2023-02-21 17:23:39 UTC
HMDB IDHMDB0033833
Secondary Accession Numbers
  • HMDB33833
Metabolite Identification
Common NameMethyl cinnamate
DescriptionMethyl cinnamate is found in ceylan cinnamon. Methyl cinnamate occurs in essential oils e.g. from Ocimum and Alpinia species Also present in various fruits, e.g. guava, feijoa, strawberry. Methyl cinnamate is a flavouring agent.Methyl cinnamate is the methyl ester of cinnamic acid and is a white or transparent solid with a strong, aromatic odor. It is found naturally in a variety of plants, including in fruits, like strawberry, and some culinary spices, such as Sichuan pepper and some varieties of basil. Eucalyptus olida has the highest known concentrations of methyl cinnamate (98%) with a 2-6% fresh weight yield in the leaf and twigs.
Structure
Data?1677000219
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033833 (Methyl cinnamate)


  Mrv0541 05061307232D          

 12 12  0  0  0  0            999 V2000
   -2.1434    2.0625    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
    0.7145    1.2375    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    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  2  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
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3D MOL for HMDB0033833 (Methyl cinnamate)

HMDB0033833
     RDKit          3D
Methyl cinnamate
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.7710    1.6380   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182    0.6097    0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946   -0.6856    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -0.8708    0.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -1.8336    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -1.9149    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319   -0.8957    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397    0.2295   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    1.2166   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    1.0987   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119   -0.0274    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522   -0.9926    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424    2.2378    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    2.3147   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    1.2936   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -2.7911    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -2.9597    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    0.3615   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831    2.0931   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602    1.8592   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -0.1176    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954   -1.8635    1.3734 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
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3D SDF for HMDB0033833 (Methyl cinnamate)


  Mrv0541 05061307232D          

 12 12  0  0  0  0            999 V2000
   -2.1434    2.0625    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
    0.7145    1.2375    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    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  2  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>
HMDB0033833

> <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-FPLPWBNLSA-N

> <FORMULA>
C10H10O2

> <MOLECULAR_WEIGHT>
162.1852

> <EXACT_MASS>
162.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.509046833274233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2Z)-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>
47.829

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2Z)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033833 (Methyl cinnamate)

HMDB0033833
     RDKit          3D
Methyl cinnamate
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.7710    1.6380   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182    0.6097    0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946   -0.6856    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -0.8708    0.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -1.8336    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -1.9149    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319   -0.8957    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397    0.2295   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    1.2166   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    1.0987   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119   -0.0274    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522   -0.9926    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424    2.2378    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    2.3147   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    1.2936   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -2.7911    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -2.9597    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    0.3615   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831    2.0931   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602    1.8592   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -0.1176    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954   -1.8635    1.3734 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
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PDB for HMDB0033833 (Methyl cinnamate)

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      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.667   4.620   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 HMDB0033833 (Methyl cinnamate)

COMPND    HMDB0033833
HETATM    1  C1  UNL     1       2.771   1.638  -0.010  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.818   0.610   0.087  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.195  -0.686   0.277  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.479  -0.871   0.356  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.378  -1.834   0.407  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.112  -1.915   0.309  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.832  -0.896   0.026  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.740   0.230  -0.734  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.712   1.217  -0.821  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.873   1.099  -0.112  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.012  -0.027   0.668  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.052  -0.993   0.751  1.00  0.00           C  
HETATM   13  H1  UNL     1       2.842   2.238   0.928  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.453   2.315  -0.854  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.776   1.294  -0.263  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.968  -2.791   0.628  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.297  -2.960   0.470  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.101   0.361  -1.395  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.583   2.093  -1.440  1.00  0.00           H  
HETATM   20  H8  UNL     1      -3.660   1.859  -0.158  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.936  -0.118   1.228  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.195  -1.863   1.373  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 HMDB0033833 (Methyl cinnamate)

COC(=O)\C=C/C1=CC=CC=C1
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INCHI for HMDB0033833 (Methyl cinnamate)

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
Methyl cinnamic acidGenerator
3-Phenyl-methyl ester(2E)-2-propenoic acidHMDB
3-Phenyl-methyl ester(e)-2-propenoic acidHMDB
Cinnamic acid,methyl ester (trans)HMDB
FEMA 2698HMDB
Methyl (2E)-3-phenyl-2-propenoateHMDB
Methyl (2E)-3-phenylacrylateHMDB
Methyl (e)-cinnamateHMDB
Methyl cinnamate, (e)HMDB
Methyl ester(e)-cinnamic acidHMDB
Methyl trans-cinnamateHMDB
trans-Methyl cinnamateHMDB
Methyl (2Z)-3-phenylprop-2-enoic acidGenerator
Chemical FormulaC10H10O2
Average Molecular Weight162.1852
Monoisotopic Molecular Weight162.068079564
IUPAC Namemethyl (2Z)-3-phenylprop-2-enoate
Traditional Namemethyl (2Z)-3-phenylprop-2-enoate
CAS Registry Number103-26-4
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-FPLPWBNLSA-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 DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point36 °CNot Available
Boiling Point260.00 to 262.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility387.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.62Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP2.58ALOGPS
logP2.52ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.83 m³·mol⁻¹ChemAxon
Polarizability17.51 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]+138.51131661259
DarkChem[M-H]-133.34731661259
DeepCCS[M+H]+133.5530932474
DeepCCS[M-H]-130.42230932474
DeepCCS[M-2H]-167.13130932474
DeepCCS[M+Na]+142.66930932474
AllCCS[M+H]+133.832859911
AllCCS[M+H-H2O]+129.332859911
AllCCS[M+NH4]+138.032859911
AllCCS[M+Na]+139.232859911
AllCCS[M-H]-134.332859911
AllCCS[M+Na-2H]-135.332859911
AllCCS[M+HCOO]-136.532859911

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, 2022.7.44 minutes32390414
Predicted by Siyang on May 30, 202214.3219 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.16 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2286.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid499.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid190.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid317.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid206.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid563.4 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 Acid636.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)101.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1320.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid493.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1221.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid297.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid411.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate430.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA415.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water27.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl cinnamateCOC(=O)\C=C/C1=CC=CC=C12115.7Standard polar33892256
Methyl cinnamateCOC(=O)\C=C/C1=CC=CC=C11316.9Standard non polar33892256
Methyl cinnamateCOC(=O)\C=C/C1=CC=CC=C11442.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl cinnamate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ue9-2900000000-fa70434583f14596679d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl cinnamate 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 cinnamate 10V, Positive-QTOFsplash10-01q9-0900000000-14824eb7072537bd35302017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cinnamate 20V, Positive-QTOFsplash10-0gx0-2900000000-d9f3a46dc13424ed6d6b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cinnamate 40V, Positive-QTOFsplash10-0udi-9700000000-786bab6ed4a26977fbf12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cinnamate 10V, Negative-QTOFsplash10-03di-0900000000-ef3e4fba71ee6c0e61fa2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cinnamate 20V, Negative-QTOFsplash10-03fr-0900000000-25c7a5be399d9bcc64812017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cinnamate 40V, Negative-QTOFsplash10-0fb9-1900000000-fdff058008260fe95cbb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cinnamate 10V, Negative-QTOFsplash10-03fr-0900000000-b6bdcd0fedc54834c9e62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cinnamate 20V, Negative-QTOFsplash10-0udi-0900000000-20d806534be8d5a510db2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cinnamate 40V, Negative-QTOFsplash10-004i-9300000000-f637efaadb9d92581a8a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cinnamate 10V, Positive-QTOFsplash10-001i-0900000000-3285e0b323d2266782ae2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cinnamate 20V, Positive-QTOFsplash10-0udi-2900000000-abd0c0c325ee40da24cb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl cinnamate 40V, Positive-QTOFsplash10-0fb9-9400000000-3c5a8c04f990bda446452021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012001
KNApSAcK IDC00053486
Chemspider ID4933863
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethyl cinnamate
METLIN IDNot Available
PubChem Compound6428458
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .