precursor

Showing entry for Gentisin

Identification

PhytoHub ID
PHUB001678
Name
Gentisin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
258.229
Monoisotopic Mass
258.052823422
Chemical Formula
C14H10O5
IUPAC Name
1,7-dihydroxy-3-methoxy-9H-xanthen-9-one
InChI Key
XOXYHGOIRWABTC-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C14H10O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,15-16H,1H3
SMILES
COC1=CC(O)=C2C(=O)C3=CC(O)=CC=C3OC2=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.29e-01 g/l
LogS (ALOGPS)
-3.05
LogP (ALOGPS)
2.80
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
75.99000000000001
Refractivity
67.24130000000001
Polarizability
25.386436529185747
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.726859351280583
pKa (strongest acidic)
8.263553267404538
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzopyrans
Super-class
Organoheterocyclic compounds
Sub-class
1-benzopyrans
Direct Parent Name
Xanthones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations
["aromatic ether", "polyphenol", "xanthones"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Chromone", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone", "Vinylogous acid", "Xanthone"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-f5fd12a26902f2c21dc72016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-f5fd12a26902f2c21dc72016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-3890000000-1c8202ff47295eb82fdc2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-6f3295d8b42fbe6db70c2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-de58987fb8ac7f96cf512016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ar0-2590000000-d340c5bb7527d832db6c2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-5c99e00473c8f7c5ab032021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-5c99e00473c8f7c5ab032021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ue9-1950000000-b9181e023acf15e1a7192021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-adb7dbccff647a6174612021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-adb7dbccff647a6174612021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pea-2490000000-75d431da9d2be7bedfca2021-09-22View 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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