precursor

Showing entry for trans-Cinnamyl alcohol

Identification

PhytoHub ID
PHUB002711
Name
trans-Cinnamyl alcohol
Systematic Name
Not Available
Synonyms
  • (E)-cinnamyl alcohol
CAS Number
4407-36-7
Average Mass
134.178
Monoisotopic Mass
134.073164942
Chemical Formula
C9H10O
IUPAC Name
(2E)-3-phenylprop-2-en-1-ol
InChI Key
OOCCDEMITAIZTP-QPJJXVBHSA-N
InChI Identifier
InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+
SMILES
OC\C=C\C1=CC=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.34e+00 g/l
LogS (ALOGPS)
-1.76
LogP (ALOGPS)
1.93
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
20.23
Refractivity
43.1925
Polarizability
15.344290628711523
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.526312659594935
pKa (strongest acidic)
15.62297059992013
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-1900000000-09cdb433d6c848c26e892016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2900000000-c2a8b6fbde5be8d99b162016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-9500000000-e0d0b2dcc1928d2290e32016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-4b79ccedfe3d5be75d782016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-71c55132d7ccd6582b5f2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fr6-9600000000-ce4480c7ad782675bdaa2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014l-4900000000-2cab5f77bd64078bc3f82021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9600000000-06cea44318e246044cfd2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9100000000-e07a9637961c556fc4c52021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1900000000-27dd5aba23f62a0bb7742021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gbc-3900000000-3b0e7fa691549cea10172021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016r-9200000000-ce8637df94824e2a6ed62021-09-24View Spectrum

Food Sources

NameGroup
CinnamonHerbs 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

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