Caffeoyl tartaric acid
precursor
Showing entry for Caffeoyl tartaric acid
Identification
- PhytoHub ID
- PHUB000579
- Name
- Caffeoyl tartaric acid
- Systematic Name
- Not Available
- Synonyms
- Caftaric acid
- CAS Number
- Not Available
- Average Mass
- 312.23
- Monoisotopic Mass
- 312.048131966
- Chemical Formula
- C13H12O9
- IUPAC Name
- (2S,3S)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid
- InChI Key
- SWGKAHCIOQPKFW-LOMYTOQZSA-N
- InChI Identifier
InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m0/s1
- SMILES
O[C@@H]([C@H](OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O)C(O)=O
- Structure
Structure for Caffeoyl tartaric acid
Calculated Properties
- Solubility (ALOGPS)
- 8.16e-01 g/l
- LogS (ALOGPS)
- -2.58
- LogP (ALOGPS)
- 1.68
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 7
- Polar Surface Area
- 161.59
- Refractivity
- 69.7429
- Polarizability
- 27.840608953970378
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.3456129955412335
- pKa (strongest acidic)
- 2.9580286110976193
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxycinnamic acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Cinnamic acids and derivatives
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Hydroxycinnamic acids and derivatives
- Direct Parent Name
- Coumaric acids and derivatives
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alpha hydroxy acids and derivatives", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Catechols", "Cinnamic acid esters", "Enoate esters", "Fatty acid esters", "Hydrocarbon derivatives", "Monosaccharides", "Organic oxides", "Secondary alcohols", "Styrenes", "Sugar acids and derivatives", "Tricarboxylic acids and derivatives"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alcohol", "Alpha,beta-unsaturated carboxylic ester", "Alpha-hydroxy acid", "Aromatic homomonocyclic compound", "Benzenoid", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Catechol", "Cinnamic acid ester", "Coumaric acid or derivatives", "Enoate ester", "Fatty acid ester", "Fatty acyl", "Hydrocarbon derivative", "Hydroxy acid", "Monocyclic benzene moiety", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Secondary alcohol", "Styrene", "Sugar acid", "Tricarboxylic acid or derivatives"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,3.543252347);(43.98927962,4.192338057);(44.99710422,17.98248462);(46.00492882,2.057981984);(47.01275342,1.840547696);(72.99201832,2.948153652);(73.99984292,2.716693939);(75.00766752,2.5246498);(87.00766752,1.688638054);(93.03348852,1.502064791);(132.0053203,2.116009986);(133.0131449,1.324669258);(133.0284026,2.695294945);(134.0209695,1.929117779);(134.0362272,2.266972278);(135.0440518,5.822635007);(161.0233167,1.696883508);(162.0311413,2.673466136);(163.0389659,6.185112937);(164.0467905,2.060798394);(177.0182308,1.706395496);(178.0260554,1.5837589);(179.03388,1.961887268);(180.0417046,3.070079804);(236.0315328,1.461751104);(265.0342715,2.591899904);(266.0420961,4.592034721);(267.0499207,2.993549025);(268.0577453,1.54374386);(294.0370102,3.826822052);(295.0448348,4.900312692) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (56.99765427,0.3118684269);(75.00821896,1.50026843);(77.02386902,0.4449106967);(87.00821896,1.268041765);(89.02386902,1.057939146);(103.0031336,0.4890504339);(105.0187836,0.3294722629);(109.0289544,0.8499231949);(115.0031336,4.516967607);(117.0187836,2.40764845);(123.0446045,1.491222293);(133.0136983,10.00069728);(135.0293483,1.253490434);(135.0446045,0.8141052836);(151.0242629,3.784333952);(161.023869,1.546562509);(163.0395191,12.74234114);(181.0500838,3.388628929);(185.0086129,0.3092115136);(191.0191776,0.7642955407);(203.0191776,0.4203431597);(237.039913,1.241963202);(239.0555631,0.4239570946);(249.039913,2.171152858);(251.0555631,0.7147263465);(265.0348276,0.4777264938);(267.0504777,3.296782723);(269.0661278,0.5430415281);(277.0348276,7.848203719);(295.0453923,18.43260131);(313.055957,15.15852228) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (56.99765427,1.13175573);(75.00821896,5.536663766);(77.02386902,2.563973275);(87.00821896,2.387740706);(89.02386902,2.194642658);(103.0031336,2.005959646);(105.0187836,1.500280769);(107.0344337,0.8289494902);(109.0289544,1.516706375);(115.0031336,3.564532262);(117.0187836,1.52998597);(123.0446045,3.044558635);(133.0136983,9.215284527);(133.0289544,1.400916633);(135.0293483,1.721284888);(135.0446045,3.889970002);(151.0242629,4.553010325);(161.023869,1.496660794);(163.0395191,17.67049227);(181.0500838,1.115032287);(219.0293483,1.40208938);(221.0449984,2.442314065);(237.039913,5.879518115);(239.0555631,1.854186068);(249.039913,3.171096508);(251.0555631,1.381873015);(267.0504777,2.736113811);(277.0348276,4.367115479);(283.0453923,1.102176106);(295.0453923,4.926384541);(313.055957,1.868731906) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (44.99765427,1.124517428);(51.0234751,1.746727202);(55.01838972,1.591026021);(59.01330434,1.2709592);(61.0289544,1.040189974);(67.05477522,1.035171476);(71.01330434,0.9570327805);(75.00821896,8.829749925);(77.02386902,1.223362957);(77.03912516,1.448292955);(79.01838972,2.004023004);(87.00821896,6.74062231);(89.02386902,3.048771788);(103.0031336,4.24048327);(105.0187836,1.84289724);(105.0340398,3.955450661);(109.0289544,5.399153149);(115.0031336,3.834970482);(117.0187836,2.779932768);(119.0344337,1.340232434);(123.0446045,3.828889141);(133.0136983,14.26401787);(133.0289544,4.144629129);(135.0446045,5.278404925);(137.0602545,1.37686105);(151.0242629,2.869970464);(161.023869,1.705220137);(163.0395191,6.874598588);(177.0187836,1.456373716);(181.0500838,1.222285329);(221.0449984,1.525182628) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (29.00273965,0.3632538006);(56.99765427,0.2436600953);(59.01330434,0.456783331);(72.99256889,4.806672151);(75.00821896,5.592223715);(87.00821896,3.472620283);(89.02386902,0.661072535);(103.0031336,1.148439142);(105.0187836,1.367762898);(112.9874835,0.2423445864);(115.0031336,0.4136393459);(121.0289544,0.2284766908);(130.9980482,9.016034359);(133.0136983,0.2569441085);(135.0446045,1.149699375);(149.0086129,4.234096771);(161.023869,6.664067882);(177.0187836,0.6541411903);(179.0344337,11.13217893);(189.0035275,0.2183235921);(191.0344337,0.2670160043);(219.0293483,0.6632201887);(221.0449984,1.002325063);(223.0606485,0.8193472242);(235.0242629,5.009489039);(237.039913,6.03979667);(249.039913,2.418783136);(265.0348276,5.744234469);(267.0504777,12.25647516);(293.0297422,2.0113618);(311.0403069,11.44551646) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (72.99256889,4.107497452);(75.00821896,2.843345305);(84.99256889,0.9306768169);(87.00821896,11.14650562);(89.02386902,2.268782983);(100.9874835,1.277634089);(103.0031336,3.34037693);(105.0187836,3.193252332);(115.0031336,1.173588475);(121.0289544,3.623142849);(130.9980482,4.446487356);(135.0446045,3.415107485);(145.0136983,1.027831549);(149.0086129,2.534482488);(161.023869,9.062085329);(177.0187836,0.9488263559);(179.0344337,15.48402042);(189.0035275,0.5210482315);(191.0344337,1.412963479);(219.0293483,1.202505935);(221.0449984,2.232091281);(223.0606485,0.7839118852);(235.0242629,1.537296664);(237.039913,1.654244667);(247.0242629,0.6370495793);(249.039913,4.982575781);(263.0191776,0.5945756605);(265.0348276,4.355954157);(267.0504777,6.433165456);(293.0297422,1.290854259);(311.0403069,1.538119127) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,5.57569114);(44.99765427,1.361826375);(56.99765427,3.769698913);(59.01330434,0.8062544871);(72.99256889,9.974762406);(75.00821896,4.094993739);(87.00821896,0.9506165398);(100.9874835,0.9312088392);(103.0031336,5.927472281);(105.0187836,2.888794413);(109.0289544,0.8403854758);(121.0289544,0.6701514738);(130.9980482,1.129595338);(131.0133043,0.9220823007);(133.0289544,2.402381525);(135.008219,0.6391751627);(135.0446045,5.126252778);(142.9980482,0.6657824609);(149.023869,1.227915158);(159.008219,0.613297959);(161.023869,21.72385096);(163.0395191,0.7363481444);(175.0031336,1.114954929);(177.0187836,1.216206066);(179.0344337,9.541648132);(191.0344337,4.804847444);(219.0293483,2.975776961);(221.0449984,4.771659258);(235.0242629,1.268037449);(237.039913,0.6268864865);(249.039913,0.7014454076) |
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