Hmdb loader

Showing metabocard for Cinnamyl acetate (HMDB0029699)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:07 UTC
Update Date2023-02-21 17:19:04 UTC
HMDB IDHMDB0029699
Secondary Accession Numbers
  • HMDB29699
Metabolite Identification
Common NameCinnamyl acetate
DescriptionCinnamyl acetate belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Cinnamyl acetate is a sweet, balsam, and cinnamon tasting compound. Cinnamyl acetate is found, on average, in the highest concentration within ceylon cinnamons (Cinnamomum verum). Cinnamyl acetate has also been detected, but not quantified in, several different foods, such as figs (Ficus carica), fruits, sweet bays (Laurus nobilis), chinese cinnamons (Cinnamomum aromaticum), and guavas (Psidium guajava). This could make cinnamyl acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cinnamyl acetate.
Structure
Data?1676999944
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029699 (Cinnamyl acetate)

  Mrv0541 02241216452D          

 13 13  0  0  0  0            999 V2000
   -1.0717    1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292   -2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  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
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029699 (Cinnamyl acetate)

HMDB0029699
     RDKit          3D
Cinnamyl acetate
 25 25  0  0  0  0  0  0  0  0999 V2000
    4.4422    1.1962    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    0.3878   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193   -0.7713   -0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285    0.9239   -0.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    0.0615   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869   -1.0577   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565   -1.3726    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -0.7455   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821   -0.0269   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212    0.6108   -1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395    0.5410   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008   -0.1877    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960   -0.8035    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    0.5330    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456    1.6271   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    1.9679    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    0.7110   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -0.2251   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637   -1.7176   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -2.2835    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230    0.0087   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541    1.1822   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0063    1.0385    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663   -0.2314    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857   -1.3669    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0029699 (Cinnamyl acetate)

  Mrv0541 02241216452D          

 13 13  0  0  0  0            999 V2000
   -1.0717    1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292   -2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  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
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029699

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC\C=C/C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5-

> <INCHI_KEY>
WJSDHUCWMSHDCR-YVMONPNESA-N

> <FORMULA>
C11H12O2

> <MOLECULAR_WEIGHT>
176.2118

> <EXACT_MASS>
176.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.413476795381165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-phenylprop-2-en-1-yl acetate

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.2569371323333334

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004438223439601

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
52.34400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-phenylprop-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029699 (Cinnamyl acetate)

HMDB0029699
     RDKit          3D
Cinnamyl acetate
 25 25  0  0  0  0  0  0  0  0999 V2000
    4.4422    1.1962    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    0.3878   -0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193   -0.7713   -0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285    0.9239   -0.6326 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    0.0615   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869   -1.0577   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565   -1.3726    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -0.7455   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821   -0.0269   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212    0.6108   -1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395    0.5410   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008   -0.1877    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960   -0.8035    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    0.5330    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456    1.6271   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    1.9679    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    0.7110   -1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -0.2251   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637   -1.7176   -0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -2.2835    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230    0.0087   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5541    1.1822   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0063    1.0385    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663   -0.2314    1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857   -1.3669    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0029699 (Cinnamyl acetate)

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  O   UNK     0      -2.001   2.309   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.615   3.079   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.615   4.619   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.615   2.309   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.615   0.769   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.001  -0.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.001  -1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.615  -2.309   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.615  -3.849   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.615  -4.619   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.001  -3.849   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.001  -2.309   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.615  -1.539   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    8   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
Download

3D PDB for HMDB0029699 (Cinnamyl acetate)

COMPND    HMDB0029699
HETATM    1  C1  UNL     1       4.442   1.196   0.305  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.367   0.388  -0.387  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.719  -0.771  -0.695  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.128   0.924  -0.633  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.140   0.062  -1.305  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.887  -1.058  -0.401  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.257  -1.373   0.095  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.530  -0.745  -0.115  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.982  -0.027  -1.166  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.221   0.611  -1.119  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.040   0.541  -0.017  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.601  -0.188   1.063  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.396  -0.804   1.012  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.064   0.533   0.958  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.146   1.627  -0.453  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.960   1.968   0.918  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.318   0.711  -1.567  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.664  -0.225  -2.242  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.764  -1.718  -0.104  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.239  -2.283   0.781  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.423   0.009  -2.090  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.554   1.182  -1.979  1.00  0.00           H  
HETATM   23  H10 UNL     1      -5.006   1.038   0.020  1.00  0.00           H  
HETATM   24  H11 UNL     1      -4.266  -0.231   1.930  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.086  -1.367   1.883  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   17   18
CONECT    6    7    7   19
CONECT    7    8   20
CONECT    8    9    9   13
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   25
END
Download

SMILES for HMDB0029699 (Cinnamyl acetate)

CC(=O)OC\C=C/C1=CC=CC=C1
Download

INCHI for HMDB0029699 (Cinnamyl acetate)

InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5-
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Cinnamyl acetic acidGenerator
(2E)-3-Phenyl-2-propenyl acetateHMDB
(e)-Cinnamyl acetateHMDB
3-Phenyl-2-propenyl acetateHMDB
FEMA 2293HMDB
trans-Cinnamyl acetateHMDB
(2Z)-3-Phenylprop-2-en-1-yl acetic acidGenerator
Chemical FormulaC11H12O2
Average Molecular Weight176.2118
Monoisotopic Molecular Weight176.083729628
IUPAC Name(2Z)-3-phenylprop-2-en-1-yl acetate
Traditional Name(2Z)-3-phenylprop-2-en-1-yl acetate
CAS Registry Number21040-45-9
SMILES
CC(=O)OC\C=C/C1=CC=CC=C1
InChI Identifier
InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5-
InChI KeyWJSDHUCWMSHDCR-YVMONPNESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • 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
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point263.00 to 265.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility212.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.620The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB000889
KNApSAcK IDC00035072
Chemspider ID4475104
KEGG Compound IDC12299
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCinnamyl acetate
METLIN IDNot Available
PubChem Compound5315912
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1106381
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.. .