precursor

Showing entry for Tragopogonic acid

Identification

PhytoHub ID
PHUB001903
Name
Tragopogonic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
288.255
Monoisotopic Mass
288.063388106
Chemical Formula
C15H12O6
IUPAC Name
2,4-dihydroxy-6-[2-(4-hydroxyphenyl)-2-oxoethyl]benzoic acid
InChI Key
LNNHADLJQPXYGH-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H12O6/c16-10-3-1-8(2-4-10)12(18)6-9-5-11(17)7-13(19)14(9)15(20)21/h1-5,7,16-17,19H,6H2,(H,20,21)
SMILES
OC(=O)C1=C(O)C=C(O)C=C1CC(=O)C1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.18e-01 g/l
LogS (ALOGPS)
-3.39
LogP (ALOGPS)
2.35
Hydrogen Acceptors
6
Hydrogen Donors
4
Rotatable Bond Count
4
Polar Surface Area
115.06
Refractivity
74.38159999999999
Polarizability
27.967750203010286
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.7729917606853345
pKa (strongest acidic)
2.8835647450691986
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Stilbenes
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
Stilbenes
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl-phenylketones", "Aryl alkyl ketones", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Organic oxides", "Resorcinols", "Salicylic acids", "Vinylogous acids"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alkyl-phenylketone", "Aromatic homomonocyclic compound", "Aryl alkyl ketone", "Aryl ketone", "Benzenoid", "Benzoic acid", "Benzoic acid or derivatives", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Dihydroxybenzoic acid", "Hydrocarbon derivative", "Hydroxybenzoic acid", "Ketone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenylketone", "Resorcinol", "Salicylic acid", "Salicylic acid or derivatives", "Stilbene", "Vinylogous acid"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Common salsifyVegetables, Root vegetablesShow

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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