precursor

Showing entry for Dimethylmatairesinol

Identification

PhytoHub ID
PHUB001723
Name
Dimethylmatairesinol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
386.444
Monoisotopic Mass
386.172938557
Chemical Formula
C22H26O6
IUPAC Name
(3R,4R)-3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
InChI Key
SNAOLIMFHAAIER-DLBZAZTESA-N
InChI Identifier
InChI=1S/C22H26O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-13-28-22(23)17(16)10-15-6-8-19(25-2)21(12-15)27-4/h5-8,11-12,16-17H,9-10,13H2,1-4H3/t16-,17+/m0/s1
SMILES
COC1=C(OC)C=C(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(OC)C=C2)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.17e-03 g/l
LogS (ALOGPS)
-5.09
LogP (ALOGPS)
4.04
Hydrogen Acceptors
5
Hydrogen Donors
0
Rotatable Bond Count
8
Polar Surface Area
63.22000000000001
Refractivity
104.59900000000002
Polarizability
40.739395561900025
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.290603827427645
pKa (strongest acidic)
Not Available
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Lignans
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Furanoid lignans
Super-class
Lignans, neolignans and related compounds
Sub-class
Tetrahydrofuran lignans
Direct Parent Name
Dibenzylbutyrolactone lignans
Alternative Parent Names
["Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acid esters", "Dimethoxybenzenes", "Gamma butyrolactones", "Hydrocarbon derivatives", "Lignan lactones", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Tetrahydrofurans"]
External Descriptor Annotations
Not Available
Substituent Names
["Alkyl aryl ether", "Anisole", "Aromatic heteromonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Dibenzylbutyrolactone", "Dimethoxybenzene", "Ether", "Gamma butyrolactone", "Hydrocarbon derivative", "Lactone", "Lignan lactone", "Methoxybenzene", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "O-dimethoxybenzene", "Organic oxide", "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, Positivesplash10-000i-0119000000-984cbbf25687a53389d02019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004r-0839000000-86bc5ad67c5c0149bd3c2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gy9-1911000000-0aaf07792cdfec7039b62019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-0ee8f5369e2de512674e2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00n3-0019000000-e37e3d7c6045e282d1092019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0049000000-0edb334f72ad9d6b351d2019-02-23View 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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