Showing Compound Sesamol (FDB011975)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:55 UTC

Update date

2019-11-26 03:05:51 UTC

Primary ID

FDB011975

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Sesamol

Description

Sesamol belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Sesamol is found, on average, in the highest concentration within sesames (Sesamum orientale). Sesamol has also been detected, but not quantified in, fats and oils. This could make sesamol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Sesamol.

CAS Number

533-31-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
1, 3-Benzodioxol-5-ol	HMDB
1,2,4-Benzenetriol methylene ether	HMDB
1,3-Benzodioxol-5-ol	HMDB
1,3-benzodioxol-5-ol	biospider
1,3-Benzodioxol-5-ol, 9ci	HMDB
1,3-Benzodioxol-5-ol, 9CI	db_source
3,4-(Methylenedioxy)-phenol	HMDB
3,4-(Methylenedioxy)phenol	HMDB
3,4-Methylenedioxyphenol	MeSH, HMDB
5-Benzodioxolol	HMDB

Showing 1 to 10 of 22 entries

Predicted Properties

Property	Value	Source
Water Solubility	77.3 g/L	ALOGPS
logP	0.89	ALOGPS
logP	1.29	ChemAxon
logS	-0.25	ALOGPS
pKa (Strongest Acidic)	9.79	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	33.81 m³·mol⁻¹	ChemAxon
Polarizability	13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C7H6O3

IUPAC name

2H-1,3-benzodioxol-5-ol

InChI Identifier

InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2

InChI Key

LUSZGTFNYDARNI-UHFFFAOYSA-N

Isomeric SMILES

OC1=CC2=C(OCO2)C=C1

Average Molecular Weight

138.1207

Monoisotopic Molecular Weight

138.031694058

Classification

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxacycle
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzodioxoles (CHEBI:9126 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp13 135-140°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 60.87%; H 4.38%; O 34.75%	DFC
Melting Point	Mp 65.8°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Sesamol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000i-3900000000-f4e897c915ebfdb9b210	Spectrum
Predicted GC-MS	Sesamol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dj-9810000000-5a13228557f3c026594b	Spectrum
Predicted GC-MS	Sesamol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-6955e913d40b273c135f	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-8a0f4bd7021b831ff4e2	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-9600000000-7c190d3c1f9c1e6535b3	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-bbad8da71ad16993f41c	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-fd0c1b0e49ab7cc2952c	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000m-9700000000-b88dcfac5372bec38909	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-ecec1e3d56b5f68558b6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-1dcef4f30300b840d5fa	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-9500000000-679b630d2e98a3968cec	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-f52e9d8c4657a28d3a9f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-d3b1c751cc27251f69a0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066u-9100000000-8e749e47526708b0683f	2021-09-24	View Spectrum