precursor

Showing entry for Sesamolinol

Identification

PhytoHub ID
PHUB001736
Name
Sesamolinol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
372.373
Monoisotopic Mass
372.120902984
Chemical Formula
C20H20O7
IUPAC Name
4-{[(1R,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol
InChI Key
OJVGWDJIYBTWDS-AFHBHXEDSA-N
InChI Identifier
InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1
SMILES
[H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2OC1=CC(OC)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.08e-01 g/l
LogS (ALOGPS)
-3.54
LogP (ALOGPS)
2.15
Hydrogen Acceptors
7
Hydrogen Donors
1
Rotatable Bond Count
4
Polar Surface Area
75.61000000000001
Refractivity
93.2232
Polarizability
38.06024355872148
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.8123993276641217
pKa (strongest acidic)
10.277612395629701
Number of Rings
5
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Lignans
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
Methoxyphenols
Direct Parent Name
Methoxyphenols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "4-alkoxyphenols", "Acetals", "Alkyl aryl ethers", "Anisoles", "Benzodioxoles", "Dialkyl ethers", "Furofurans", "Hydrocarbon derivatives", "Methoxybenzenes", "Oxacyclic compounds", "Phenoxy compounds", "Tetrahydrofurans"]
External Descriptor Annotations
["Lignans", "methoxybenzene", "phenols"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "4-alkoxyphenol", "Acetal", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzodioxole", "Dialkyl ether", "Ether", "Furofuran", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol ether", "Phenoxy compound", "Tetrahydrofuran"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0419000000-d5e03bd61389a98e06bb2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2963000000-c7e9f577230aecc511392019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0080-6900000000-346cef1b9d38baf402b32019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0109000000-839953de1bb708465eee2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fe0-1698000000-bec2a81002fe4e355d882019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0072-4941000000-8bc56e82df5906eaada92019-02-23View 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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