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Showing metabocard for (Z)-Cinnamaldehyde (HMDB0032072)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:47:36 UTC
Update Date2022-03-07 02:53:14 UTC
HMDB IDHMDB0032072
Secondary Accession Numbers
  • HMDB32072
Metabolite Identification
Common Name(Z)-Cinnamaldehyde
Description(Z)-Cinnamaldehyde, also known as cis-cinnamic aldehyde, belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal (Z)-Cinnamaldehyde is a cinnamon and spicy tasting compound (Z)-Cinnamaldehyde has been detected, but not quantified in, ceylon cinnamons (Cinnamomum verum). This could make (Z)-cinnamaldehyde a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on (Z)-Cinnamaldehyde.
Structure
Data?1563862214
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032072 ((Z)-Cinnamaldehyde)

  Mrv1652307201900002D          

 10 10  0  0  0  0            999 V2000
 9999.930010000.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.755010000.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.471010000.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.185010000.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.215110000.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.500710000.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.786110000.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7861 9999.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5006 9999.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2151 9999.5835    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
  3  4  2  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  5  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032072 ((Z)-Cinnamaldehyde)

HMDB0032072
     RDKit          3D
(Z)-Cinnamaldehyde
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.0371    1.7814    0.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280    0.8658   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3948   -0.4756   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440   -1.0230   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160   -0.4304   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   -1.2388    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346   -0.8098    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    0.4545    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261    1.2637   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    0.8212   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    1.1470   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354   -1.1149   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -2.0949   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514   -2.2476    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -1.4562    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766    0.7655    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128    2.2651   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    1.5272   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
Download

3D SDF for HMDB0032072 ((Z)-Cinnamaldehyde)

  Mrv1652307201900002D          

 10 10  0  0  0  0            999 V2000
 9999.930010000.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.755010000.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.471010000.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.185010000.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.215110000.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.500710000.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.786110000.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7861 9999.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5006 9999.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2151 9999.5835    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
  3  4  2  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  5  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032072

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C\C=C/C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4-

> <INCHI_KEY>
KJPRLNWUNMBNBZ-DAXSKMNVSA-N

> <FORMULA>
C9H8O

> <MOLECULAR_WEIGHT>
132.1592

> <EXACT_MASS>
132.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.357021419134345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-phenylprop-2-enal

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.9774700076666665

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.439447314621728

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
42.1345

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-phenylprop-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032072 ((Z)-Cinnamaldehyde)

HMDB0032072
     RDKit          3D
(Z)-Cinnamaldehyde
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.0371    1.7814    0.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280    0.8658   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3948   -0.4756   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440   -1.0230   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160   -0.4304   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   -1.2388    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346   -0.8098    0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    0.4545    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261    1.2637   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    0.8212   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    1.1470   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354   -1.1149   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -2.0949   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514   -2.2476    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -1.4562    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766    0.7655    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128    2.2651   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    1.5272   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0032072 ((Z)-Cinnamaldehyde)

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0    8666.5368668.198   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8668.0768668.198   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8669.4138667.432   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8670.7458668.198   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8665.2028667.429   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8663.8688668.199   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8662.5348667.429   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8662.5348665.889   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8663.8688665.119   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8665.2028665.889   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    6   10    1                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0032072 ((Z)-Cinnamaldehyde)

COMPND    HMDB0032072
HETATM    1  O1  UNL     1      -2.037   1.781   0.183  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.728   0.866  -0.294  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.395  -0.476  -0.625  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.244  -1.023  -0.538  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.016  -0.430  -0.112  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.889  -1.239   0.608  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.135  -0.810   0.971  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.587   0.454   0.651  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.726   1.264  -0.052  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.450   0.821  -0.425  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.793   1.147  -0.496  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.235  -1.115  -1.001  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.171  -2.095  -0.829  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.551  -2.248   0.873  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.808  -1.456   1.526  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.577   0.766   0.953  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.013   2.265  -0.336  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.116   1.527  -1.054  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4   12
CONECT    4    5   13
CONECT    5    6    6   10
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8    9   16
CONECT    9   10   10   17
CONECT   10   18
END
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SMILES for HMDB0032072 ((Z)-Cinnamaldehyde)

O=C\C=C/C1=CC=CC=C1
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INCHI for HMDB0032072 ((Z)-Cinnamaldehyde)

InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
cis-CinnamaldehydeChEBI
cis-Cinnamic aldehydeChEBI
(Z)-CinnamaldehydeHMDB, ChEBI
(Z)-CinnamylaldehydeHMDB
3-Phenyl-(Z)-2-propenalHMDB
Chemical FormulaC9H8O
Average Molecular Weight132.1592
Monoisotopic Molecular Weight132.057514878
IUPAC Name(2Z)-3-phenylprop-2-enal
Traditional Name(2Z)-3-phenylprop-2-enal
CAS Registry Number57194-69-1
SMILES
O=C\C=C/C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4-
InChI KeyKJPRLNWUNMBNBZ-DAXSKMNVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamaldehydes
Sub ClassNot Available
Direct ParentCinnamaldehydes
Alternative Parents
Substituents
  • Cinnamaldehyde
  • Styrene
  • Benzenoid
  • Monocyclic benzene moiety
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point245.00 to 246.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.123 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008783
KNApSAcK IDNot Available
Chemspider ID4934372
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6428995
PDB IDNot Available
ChEBI ID89729
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1093121
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.. .