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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
Data?1677000219
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
ValueSource
2-Methoxy cinnamaldehydeHMDB
2-MethoxycinnamaldehydeHMDB
Ortho-methoxycinnamaldehydeHMDB
(2E)-3-(2-Methoxyphenyl)-2-propenalHMDB
(2E)-3-(2-Methoxyphenyl)acrylaldehydeHMDB
2'-MethoxycinnamaldehydeHMDB
2-Methoxycinnamic aldehydeHMDB
3-(2-Methoxyphenyl)-(2E)-2-propenalHMDB
3-(2-Methoxyphenyl)-2-propenalHMDB
3-O-Methoxyphenyl-2-propenalHMDB
beta -(O-Methoxyphenyl)acroleinHMDB
beta-(O-Methoxyphenyl)acroleinHMDB
beta-O-Methoxyphenyl acroleinHMDB
FEMA 3181HMDB
O-Methoxy cinnamaldehydeHMDB
O-Methoxy-cinnamaldehydeHMDB
O-MethoxycinnamaldehydeHMDB
O-Methoxycinnamic aldehydeHMDB
O-Methoxycinnamicaldehyde crystalsHMDB
Ortho methoxy cinnamic aldehydeHMDB
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
Biological roleIndustrial application
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
PropertyValueSource
Water Solubility0.31 g/LALOGPS
logP2.05ALOGPS
logP1.82ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.6 m³·mol⁻¹ChemAxon
Polarizability17.3 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]+139.77731661259
DarkChem[M-H]-136.1431661259
DeepCCS[M+H]+136.04930932474
DeepCCS[M-H]-132.91830932474
DeepCCS[M-2H]-169.82630932474
DeepCCS[M+Na]+145.10930932474
AllCCS[M+H]+134.032859911
AllCCS[M+H-H2O]+129.532859911
AllCCS[M+NH4]+138.232859911
AllCCS[M+Na]+139.432859911
AllCCS[M-H]-133.432859911
AllCCS[M+Na-2H]-134.432859911
AllCCS[M+HCOO]-135.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CassiastearopteneCOC1=CC=CC=C1\C=C\C=O2304.9Standard polar33892256
CassiastearopteneCOC1=CC=CC=C1\C=C\C=O1468.0Standard non polar33892256
CassiastearopteneCOC1=CC=CC=C1\C=C\C=O1484.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cassiastearoptene GC-MS (Non-derivatized) - 70eV, Positivesplash10-01qa-1900000000-8508eb6248a8f57ca01c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cassiastearoptene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cassiastearoptene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Cassiastearoptene 10V, Positive-QTOFsplash10-0a4i-3900000000-52506ece250029d5351c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cassiastearoptene 20V, Positive-QTOFsplash10-0a6r-9700000000-d250975ccdf4238f30ae2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cassiastearoptene 10V, Positive-QTOFsplash10-0a4l-9700000000-35b2c091a6214765b9a12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cassiastearoptene 40V, Positive-QTOFsplash10-004i-9100000000-40b400385380895e9d132021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cassiastearoptene 40V, Positive-QTOFsplash10-004l-9000000000-a36b2304fe64c734586c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Cassiastearoptene 20V, Positive-QTOFsplash10-0ar3-9300000000-97049c544a4c494494932021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cassiastearoptene 10V, Positive-QTOFsplash10-03di-0900000000-fc5a3f4a1d664a5a131f2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cassiastearoptene 20V, Positive-QTOFsplash10-03di-3900000000-8b301d0d5e802f2c13a32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cassiastearoptene 40V, Positive-QTOFsplash10-0zgi-9700000000-3f05ecf47d74a4b999522016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cassiastearoptene 10V, Negative-QTOFsplash10-03di-0900000000-39bb9ef0bbee6b9710912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cassiastearoptene 20V, Negative-QTOFsplash10-03di-0900000000-5cb79e9a7a2a7bbf14702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cassiastearoptene 40V, Negative-QTOFsplash10-00kg-8900000000-37625feea23b55a3eee82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cassiastearoptene 10V, Positive-QTOFsplash10-03dr-0900000000-dcc34ee6fa987387a4ce2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cassiastearoptene 20V, Positive-QTOFsplash10-01b9-1900000000-25ce2e92f6e3823af30b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cassiastearoptene 40V, Positive-QTOFsplash10-00pi-9500000000-79915ca1035f83f9f1ba2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cassiastearoptene 10V, Negative-QTOFsplash10-03e9-0900000000-1cf86287825bd1776a142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cassiastearoptene 20V, Negative-QTOFsplash10-0gc0-1900000000-22443fcca92dd5d8e5fe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cassiastearoptene 40V, Negative-QTOFsplash10-014i-3900000000-5e825c9d81fed519af992021-09-22Wishart 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
  • 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.. .