Sesamin
precursor
Showing entry for Sesamin
Identification
- PhytoHub ID
- PHUB001732
- Name
- Sesamin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 354.358
- Monoisotopic Mass
- 354.1103383
- Chemical Formula
- C20H18O6
- IUPAC Name
- 5-[(1S,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole
- InChI Key
- PEYUIKBAABKQKQ-AFHBHXEDSA-N
- InChI Identifier
InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)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]2C1=CC2=C(OCO2)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.24e-02 g/l
- LogS (ALOGPS)
- -4.20
- LogP (ALOGPS)
- 2.25
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 2
- Polar Surface Area
- 55.38000000000001
- Refractivity
- 89.7458
- Polarizability
- 36.57010665178175
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.7750497381707224
- 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
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Lignans
- Sub-class
- Not Available
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
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Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Sesamin | Sesamin | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C20H18O6 | 354.1103383 | Detailed Intervention Studies |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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