precursor

Showing entry for Sesamolin

Identification

PhytoHub ID
PHUB001735
Name
Sesamolin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
370.357
Monoisotopic Mass
370.10525292
Chemical Formula
C20H18O7
IUPAC Name
5-[(1S,3aR,4R,6aR)-4-(2H-1,3-benzodioxol-5-yloxy)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole
InChI Key
ZZMNWJVJUKMZJY-AFHBHXEDSA-N
InChI Identifier
InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/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=CC2=C(OCO2)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.02e-01 g/l
LogS (ALOGPS)
-3.56
LogP (ALOGPS)
2.21
Hydrogen Acceptors
7
Hydrogen Donors
0
Rotatable Bond Count
3
Polar Surface Area
64.61000000000001
Refractivity
90.54600000000002
Polarizability
37.625209187465984
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.7968570256106493
pKa (strongest acidic)
Not Available
Number of Rings
6
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
Benzodioxoles
Super-class
Organoheterocyclic compounds
Sub-class
Not Available
Direct Parent Name
Benzodioxoles
Alternative Parent Names
["Acetals", "Benzenoids", "Dialkyl ethers", "Furofurans", "Hydrocarbon derivatives", "Oxacyclic compounds", "Tetrahydrofurans"]
External Descriptor Annotations
Not Available
Substituent Names
["Acetal", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzodioxole", "Dialkyl ether", "Ether", "Furofuran", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "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-0109000000-a22f331328048db47d3e2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kh3-0495000000-707352a0d936dba3b1a22019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-5910000000-c5b30e5728302f405d632019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0109000000-3c767a27f364dcb4cc172019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fri-0569000000-e4290a05f6b5762f1d622019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-3912000000-c5d931ce3b7e021b3b3a2019-02-23View 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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