precursor

Showing entry for Sesamol

Identification

PhytoHub ID
PHUB001734
Name
Sesamol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
138.122
Monoisotopic Mass
138.031694053
Chemical Formula
C7H6O3
IUPAC Name
2H-1,3-benzodioxol-5-ol
InChI Key
LUSZGTFNYDARNI-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2
SMILES
OC1=CC2=C(OCO2)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.73e+01 g/l
LogS (ALOGPS)
-0.25
LogP (ALOGPS)
0.89
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
38.69
Refractivity
33.805800000000005
Polarizability
13.001343966680807
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.739368744943291
pKa (strongest acidic)
9.794858956698127
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Lignans
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzodioxoles
Super-class
Organoheterocyclic compounds
Sub-class
Not Available
Direct Parent Name
Benzodioxoles
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Hydrocarbon derivatives", "Oxacyclic compounds"]
External Descriptor Annotations
["benzodioxoles"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzodioxole", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Oxacycle"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-6955e913d40b273c135f2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-8a0f4bd7021b831ff4e22015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-9600000000-7c190d3c1f9c1e6535b32015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-bbad8da71ad16993f41c2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-fd0c1b0e49ab7cc2952c2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000m-9700000000-b88dcfac5372bec389092015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-ecec1e3d56b5f68558b62021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-1dcef4f30300b840d5fa2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-9500000000-679b630d2e98a3968cec2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-f52e9d8c4657a28d3a9f2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-d3b1c751cc27251f69a02021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066u-9100000000-8e749e47526708b0683f2021-09-24View Spectrum

Food Sources

No food source information available

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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