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Showing metabocard for Cassiastearoptene (HMDB0033830)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:36:18 UTC
Update Date2023-02-21 17:23:39 UTC
HMDB IDHMDB0033830
Secondary Accession Numbers
  • HMDB33830
Metabolite Identification
Common NameCassiastearoptene
DescriptionCassiastearoptene, also known as fema 3181, 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. Cassiastearoptene has been detected, but not quantified in, chinese cinnamons (Cinnamomum aromaticum). This could make cassiastearoptene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cassiastearoptene.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033830 (Cassiastearoptene)

  Mrv0541 05061307232D          

 12 12  0  0  0  0            999 V2000
    1.4289    2.4750    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
   -1.4289    0.8250    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
   -0.7145    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
   -2.1434    1.2375    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  1  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033830 (Cassiastearoptene)

HMDB0033830
     RDKit          3D
Cassiastearoptene
 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.8447    2.2457    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    1.2432    0.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    0.2169    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953    0.1519    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831   -0.8669   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932   -1.8070   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376   -1.7161   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183   -0.6924   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571   -0.7385   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    0.1119    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383   -0.0404    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486    0.8106    0.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    1.8016    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    2.8004    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178    3.0130    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    0.8974    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585   -0.9044   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.5985   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -2.4728   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903   -1.5388   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701    0.9317    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785   -0.8485   -0.5262 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
  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 11  1  0
 11 12  2  0
  8  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
M  END
Download

3D SDF for HMDB0033830 (Cassiastearoptene)

  Mrv0541 05061307232D          

 12 12  0  0  0  0            999 V2000
    1.4289    2.4750    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
   -1.4289    0.8250    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
   -0.7145    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
   -2.1434    1.2375    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  1  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033830

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+

> <INCHI_KEY>
KKVZAVRSVHUSPL-GQCTYLIASA-N

> <FORMULA>
C10H10O2

> <MOLECULAR_WEIGHT>
162.1852

> <EXACT_MASS>
162.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.30026113482849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(2-methoxyphenyl)prop-2-enal

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.8197987419999997

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.496182148588888

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
48.59770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxycinnamaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033830 (Cassiastearoptene)

HMDB0033830
     RDKit          3D
Cassiastearoptene
 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.8447    2.2457    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    1.2432    0.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    0.2169    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953    0.1519    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831   -0.8669   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932   -1.8070   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376   -1.7161   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1183   -0.6924   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571   -0.7385   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    0.1119    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383   -0.0404    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486    0.8106    0.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    1.8016    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    2.8004    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178    3.0130    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    0.8974    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585   -0.9044   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -2.5985   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -2.4728   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903   -1.5388   -1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701    0.9317    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785   -0.8485   -0.5262 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
  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 11  1  0
 11 12  2  0
  8  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
M  END
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PDB for HMDB0033830 (Cassiastearoptene)

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       2.667   4.620   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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2    3    5                                                       
CONECT    3    2    7                                                       
CONECT    4    6    8                                                       
CONECT    5    2    9                                                       
CONECT    6    4    9                                                       
CONECT    7    3   10                                                       
CONECT    8    4   11                                                       
CONECT    9    5    6   10                                                  
CONECT   10    7    9   12                                                  
CONECT   11    8                                                            
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 HMDB0033830 (Cassiastearoptene)

COMPND    HMDB0033830
HETATM    1  C1  UNL     1      -0.845   2.246   1.519  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.122   1.243   0.846  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.694   0.217   0.142  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.095   0.152   0.082  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.683  -0.867  -0.617  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.893  -1.807  -1.247  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.538  -1.716  -1.170  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.118  -0.692  -0.467  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.557  -0.738  -0.482  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.362   0.112   0.105  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.838  -0.040   0.018  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.549   0.811   0.604  1.00  0.00           O  
HETATM   13  H1  UNL     1      -1.688   1.802   2.104  1.00  0.00           H  
HETATM   14  H2  UNL     1      -0.178   2.800   2.211  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.218   3.013   0.785  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.700   0.897   0.582  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.759  -0.904  -0.655  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.387  -2.599  -1.791  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.034  -2.473  -1.678  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.090  -1.539  -1.020  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.970   0.932   0.658  1.00  0.00           H  
HETATM   22  H10 UNL     1       4.278  -0.849  -0.526  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9
CONECT    9   10   10   20
CONECT   10   11   21
CONECT   11   12   12   22
END
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SMILES for HMDB0033830 (Cassiastearoptene)

COC1=CC=CC=C1\C=C\C=O
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INCHI for HMDB0033830 (Cassiastearoptene)

InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC10H10O2
Average Molecular Weight162.1852
Monoisotopic Molecular Weight162.068079564
IUPAC Name(2E)-3-(2-methoxyphenyl)prop-2-enal
Traditional Name2-methoxycinnamaldehyde
CAS Registry Number1504-74-1
SMILES
COC1=CC=CC=C1\C=C\C=O
InChI Identifier
InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
InChI KeyKKVZAVRSVHUSPL-GQCTYLIASA-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
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Alpha,beta-unsaturated aldehyde
  • Enal
  • Ether
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point45 - 46 °CNot Available
Boiling Point160.00 to 161.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.370 (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
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004883
KNApSAcK IDC00053962
Chemspider ID556589
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound641298
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1006091
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.. .