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Showing metabocard for Cinnamyl alcohol (HMDB0029697)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:07 UTC
Update Date2022-03-07 02:52:15 UTC
HMDB IDHMDB0029697
Secondary Accession Numbers
  • HMDB29697
Metabolite Identification
Common NameCinnamyl alcohol
DescriptionCinnamyl alcohol, also known as styrylcarbinol or zimtalcohol, belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. Cinnamyl alcohol is a sweet, balsam, and bitter tasting compound. Cinnamyl alcohol is found, on average, in the highest concentration within ceylon cinnamons (Cinnamomum verum) and star anises (Illicium verum). Cinnamyl alcohol has also been detected, but not quantified in, several different foods, such as oil-seed camellia (Camellia oleifera), other bread, cumins (Cuminum cyminum), chickpeas (Cicer arietinum), and buffalo currants (Ribes aureum var. villosum). This could make cinnamyl alcohol a potential biomarker for the consumption of these foods. Cinnamyl alcohol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Cinnamyl alcohol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029697 (Cinnamyl alcohol)

  Mrv0541 02241217042D          

 10 10  0  0  0  0            999 V2000
    0.3296    1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.4430    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  3  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  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
M  END
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3D MOL for HMDB0029697 (Cinnamyl alcohol)

HMDB0029697
     RDKit          3D
Cinnamyl alcohol
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.2937    0.7418    1.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   -0.3281    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374   -0.0810   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    0.0251   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863   -0.0617   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009   -0.6424    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -0.5899    1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695    0.0594    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    0.6453   -0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648    0.5925   -1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    0.9223    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035   -1.2952    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -0.3221    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    0.0445   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    0.2093   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -1.2179    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -1.0692    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    0.1087    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126    1.1752   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    1.0835   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  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
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0029697 (Cinnamyl alcohol)

  Mrv0541 02241217042D          

 10 10  0  0  0  0            999 V2000
    0.3296    1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.4430    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  3  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  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
M  END
> <DATABASE_ID>
HMDB0029697

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC=CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2

> <INCHI_KEY>
OOCCDEMITAIZTP-UHFFFAOYSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.1751

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.201600156828054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-phenylprop-2-en-1-ol

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.8158117219999996

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.62297059992013

> <JCHEM_PKA_STRONGEST_BASIC>
-2.526312659594935

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
43.19250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenyl-2-propen-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0029697 (Cinnamyl alcohol)

HMDB0029697
     RDKit          3D
Cinnamyl alcohol
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.2937    0.7418    1.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   -0.3281    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374   -0.0810   -0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    0.0251   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863   -0.0617   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009   -0.6424    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295   -0.5899    1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695    0.0594    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    0.6453   -0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648    0.5925   -1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    0.9223    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0035   -1.2952    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -0.3221    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    0.0445   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    0.2093   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -1.2179    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -1.0692    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    0.1087    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126    1.1752   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    1.0835   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  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
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0029697 (Cinnamyl alcohol)

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       0.615   3.464   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.615   1.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.001   1.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.001  -0.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.615  -1.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.615  -0.386   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.001  -1.154   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.001  -2.694   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.615  -3.464   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.615  -2.694   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    5    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0029697 (Cinnamyl alcohol)

COMPND    HMDB0029697
HETATM    1  O1  UNL     1       3.294   0.742   1.386  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.493  -0.328   0.866  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.137  -0.081  -0.509  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.966   0.025  -1.045  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.386  -0.062  -0.546  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.801  -0.642   0.618  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.130  -0.590   1.064  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.069   0.059   0.324  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.665   0.645  -0.851  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.365   0.593  -1.283  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.037   0.922   0.742  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.004  -1.295   0.969  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.629  -0.322   1.538  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.985   0.044  -1.254  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.982   0.209  -2.190  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.113  -1.218   1.216  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.385  -1.069   1.995  1.00  0.00           H  
HETATM   18  H8  UNL     1      -4.110   0.109   0.660  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.413   1.175  -1.466  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.091   1.084  -2.234  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3   12   13
CONECT    3    4    4   14
CONECT    4    5   15
CONECT    5    6    6   10
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   20
END
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SMILES for HMDB0029697 (Cinnamyl alcohol)

OCC=CC1=CC=CC=C1
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INCHI for HMDB0029697 (Cinnamyl alcohol)

InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC9H10O
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
IUPAC Name3-phenylprop-2-en-1-ol
Traditional Name3-phenyl-2-propen-1-ol
CAS Registry Number104-54-1
SMILES
OCC=CC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2
InChI KeyOOCCDEMITAIZTP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamyl alcohols
Sub ClassNot Available
Direct ParentCinnamyl alcohols
Alternative Parents
Substituents
  • Cinnamyl alcohol
  • Styrene
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point33 °CNot Available
Boiling Point250.00 to 258.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility6188 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.95Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB000887
KNApSAcK IDC00042390
Chemspider ID302
KEGG Compound IDC02394
BioCyc IDCINNAMYL-ALC
BiGG IDNot Available
Wikipedia LinkCinnamyl_alcohol
METLIN IDNot Available
PubChem Compound5280511
PDB IDNot Available
ChEBI ID17177
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1003291
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.. .