Tragopogonic acid
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
Structure for Tragopogonic acid
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
External Links
- PubChem
- https://pubchem.ncbi.nlm.nih.gov/compound/11580115
- KNApSAcK
- http://kanaya.naist.jp/knapsack_jsp/information.jsp?word=C00035765
- PeakForestCompound
- 000936
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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (121.0284058,8.947924619);(167.0338851,3.110926258);(243.0651853,9.532408839);(253.0495352,3.332582684);(271.0600999,31.84871778);(289.0706646,29.12332819) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (93.0334912,1.368565579);(121.0284058,34.89109462);(135.0440559,1.661486419);(149.0233204,3.796275521);(167.0338851,4.636169032);(225.0546206,1.949904551);(243.0651853,9.935096983);(245.0808353,2.309805261);(253.0495352,3.813587409);(271.0600999,12.43433401);(289.0706646,4.521626444) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (55.01784114,1.319846408);(63.02292652,1.157505766);(65.03857658,1.025068851);(67.01784114,1.499714244);(77.00219107,5.630765523);(79.01784114,5.516043777);(81.0334912,1.985152679);(89.00219107,3.976174748);(91.01784114,4.427431189);(93.0334912,9.617026806);(121.0284058,12.67623976);(123.0440559,3.308624833);(125.0233204,1.288179922);(149.0233204,6.519763909);(151.0389705,4.131996446);(167.0338851,4.767411534);(183.0440559,1.744959615);(201.0546206,1.229851987);(227.0702706,1.057248335);(243.0651853,2.624916984);(245.0444498,1.008531996);(253.0495352,2.09505944);(271.0600999,1.484045504) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (93.03458836,1.636697346);(119.0138529,1.23189059);(167.0349823,1.318085859);(243.0662824,35.79715186);(269.045547,6.283923575);(287.0561117,49.65896854) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (93.03458836,5.293090705);(123.045153,2.771572644);(149.0244176,5.407487525);(243.0662824,55.90900409);(269.045547,4.841325221);(287.0561117,13.67641914) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,3.273892941);(93.03458836,16.00578799);(119.0138529,6.777084527);(123.045153,8.000067676);(149.0244176,10.71469581);(159.045153,2.080918871);(201.0557177,7.775182497);(213.0557177,3.112482659);(215.0713678,2.046544381);(225.0557177,1.649025054);(227.0349823,2.053058079);(243.0662824,15.04526068);(269.045547,1.753283111) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Common salsify | Vegetables, Root vegetables | Show |
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