precursor

Showing entry for Cassiastearoptene

Identification

PhytoHub ID
PHUB002710
Name
Cassiastearoptene
Systematic Name
2-Methoxycinnamaldehyde
Synonyms
  • o-Methoxycinnamaldehyde
CAS Number
60125-24-8, 1504-74-1
Average Mass
162.188
Monoisotopic Mass
162.068079562
Chemical Formula
C10H10O2
IUPAC Name
(2E)-3-(2-methoxyphenyl)prop-2-enal
InChI Key
KKVZAVRSVHUSPL-GQCTYLIASA-N
InChI Identifier
InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+
SMILES
COC1=CC=CC=C1\C=C\C=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.11e-01 g/l
LogS (ALOGPS)
-2.72
LogP (ALOGPS)
2.05
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
3
Polar Surface Area
26.3
Refractivity
48.597699999999996
Polarizability
17.299240904714782
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.496182148588888
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3900000000-52506ece250029d5351c2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9700000000-d250975ccdf4238f30ae2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-9700000000-35b2c091a6214765b9a12021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-004i-9100000000-40b400385380895e9d132021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-004l-9000000000-a36b2304fe64c734586c2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0ar3-9300000000-97049c544a4c494494932021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-fc5a3f4a1d664a5a131f2016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3900000000-8b301d0d5e802f2c13a32016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zgi-9700000000-3f05ecf47d74a4b999522016-08-02View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-39bb9ef0bbee6b9710912016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-5cb79e9a7a2a7bbf14702016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kg-8900000000-37625feea23b55a3eee82016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dr-0900000000-dcc34ee6fa987387a4ce2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01b9-1900000000-25ce2e92f6e3823af30b2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00pi-9500000000-79915ca1035f83f9f1ba2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03e9-0900000000-1cf86287825bd1776a142021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gc0-1900000000-22443fcca92dd5d8e5fe2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-3900000000-5e825c9d81fed519af992021-09-22View Spectrum

Food Sources

NameGroup
Roman camomileHerbs and Spices PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

Back