precursor

Showing entry for Nortrachelogenin

Identification

PhytoHub ID
PHUB001730
Name
Nortrachelogenin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
374.389
Monoisotopic Mass
374.136553048
Chemical Formula
C20H22O7
IUPAC Name
(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
InChI Key
ZITBJWXLODLDRH-XOBRGWDASA-N
InChI Identifier
InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m0/s1
SMILES
COC1=C(O)C=CC(C[C@H]2COC(=O)[C@]2(O)CC2=CC(OC)=C(O)C=C2)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.75e-02 g/l
LogS (ALOGPS)
-4.13
LogP (ALOGPS)
1.88
Hydrogen Acceptors
6
Hydrogen Donors
3
Rotatable Bond Count
6
Polar Surface Area
105.45
Refractivity
97.08960000000002
Polarizability
38.15005933716819
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.1112111780119625
pKa (strongest acidic)
9.641583479050139
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
["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acid esters", "Gamma butyrolactones", "Hydrocarbon derivatives", "Lignan lactones", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Tertiary alcohols", "Tetrahydrofurans"]
External Descriptor Annotations
["Lignans", "lignan"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic heteromonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Dibenzylbutyrolactone", "Ether", "Gamma butyrolactone", "Hydrocarbon derivative", "Lactone", "Lignan lactone", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Phenol ether", "Phenoxy compound", "Tertiary alcohol", "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, Positivesplash10-004i-0319000000-2c319c5a43dc2f296a922019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01rj-0948000000-f62bbfe2d93cc4ce51c92019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-3902000000-e872c40b20dc4b1b60952019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dr-0069000000-ab62839cbc341d9ccacc2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-059i-0359000000-d8bf5111eafae1ecd5ba2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1889000000-c95372813816820ae8112019-02-23View 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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