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4-p-Coumaroylquinic acid

PubChem CID: 5281766

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Compound Synonyms 4-p-Coumaroylquinic acid, 4-O-p-Coumaroylquinic acid, 4-o-Coumaroylquinic acid, 1108200-72-1, 4-Coumaroylquinic acid, 4-p-Cqa, K4772MBI5O, 53539-37-0, UNII-K4772MBI5O, (3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid, Cyclohexanecarboxylic acid, 1,3,5-trihydroxy-4-(((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (1alpha,3R,4alpha,5R)-, 93451-44-6, CHEBI:1945, MEGxp0_000071, SCHEMBL21381742, CHEBI:176887, DTXSID701341733, GLXC-19217, HY-N12980, AKOS040734777, FS-8566, NCGC00380946-01, CS-1099793, (1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid, (3R,5R)-1,3,5-trihydroxy-4-(((E)-3-(4-hydroxyphenyl)acryloyl)oxy)cyclohexane-1-carboxylic acid, CYCLOHEXANECARBOXYLIC ACID, 1,3,5-TRIHYDROXY-4-(((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-, (1.ALPHA.,3R,4.ALPHA.,5R)-, NCGC00380946-01_C16H18O8_(1S,3R,4S,5R)-1,3,5-Trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid
Topological Polar Surface Area 145.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 24.0
Description 4-o-p-coumaroylquinic acid belongs to quinic acids and derivatives class of compounds. Those are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. 4-o-p-coumaroylquinic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 4-o-p-coumaroylquinic acid can be found in loquat, which makes 4-o-p-coumaroylquinic acid a potential biomarker for the consumption of this food product.
Isotope Atom Count 0.0
Molecular Complexity 482.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
Prediction Hob 1.0
Class Organooxygen compounds
Xlogp -0.1
Superclass Organic oxygen compounds
Subclass Alcohols and polyols
Molecular Formula C16H18O8
Prediction Swissadme 0.0
Inchi Key XWRHBGVVCOSNKO-OPGYGNEESA-N
Fcsp3 0.375
Logs -1.296
Rotatable Bond Count 5.0
Logd -0.136
Synonyms (3R,5R)-1,3,5-Trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate, 4-p-Coumaroylquinate
Compound Name 4-p-Coumaroylquinic acid
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 338.1
Formal Charge 0.0
Monoisotopic Mass 338.1
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 338.31
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aromatic homomonocyclic compounds
Esol -1.7421848
Inchi InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23,15(21)22)8-12(14)19/h1-6,11-12,14,17-19,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14?,16?/m1/s1
Smiles C1[C@H](C([C@@H](CC1(C(=O)O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O
Nring 2.0
Defined Bond Stereocenter Count 1.0
Taxonomy Direct Parent Quinic acids and derivatives

  • 1. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Aquilaria Sinensis (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Arctostaphylos Pumila (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Berlandiera Pumila (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Boehmeria Tricuspis (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Bretschneidera Sinensis (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Camellia Japonica (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Camellia Oleifera (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Camellia Saluenensis (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Camellia Sasanqua (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Camellia Thea (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Casearia Sylvestris (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Cassia Pumila (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Cephalotaxus Sinensis (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Chaenomeles Sinensis (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Chamaecrista Pumila (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Cordia Sinensis (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Cordyceps Sinensis (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Corydalis Sheareri (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Cryptolepis Sinensis (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Curcuma Domestica (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Delonix Regia (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Diphylleia Sinensis (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Dolichos Sinensis (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Embelia Ribes (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Empetrum Nigrum (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Eriobotrya Japonica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Ficus Pumila (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Gleditsia Sinensis (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Halerpestis Tricuspis (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Incarvillea Sinensis (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Iris Domestica (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Juglans Cinerea (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Juglans Mandshurica (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Juglans Nigra (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Juglans Sinensis (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Kniphofia Pumila (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Macaranga Sinensis (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Malus Asiatica (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Malus Baccata (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Malus Communis (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Malus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 46. Outgoing r'ship FOUND_IN to/from Malus Pumila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 47. Outgoing r'ship FOUND_IN to/from Malus Sieboldii (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Malus Sikkimensis (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Malus Sylvestris (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Mangifera Domestica (Plant) Rel Props:Reference:
  • 51. Outgoing r'ship FOUND_IN to/from Miliusa Sinensis (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Miscanthus Sinensis (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Nandina Domestica (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Neottia Sinensis (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Nyssa Sinensis (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Ochna Pumila (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Ophiorrhiza Pumila (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Pentachondra Pumila (Plant) Rel Props:Reference:
  • 59. Outgoing r'ship FOUND_IN to/from Pinus Pumila (Plant) Rel Props:Reference:
  • 60. Outgoing r'ship FOUND_IN to/from Piper Nigrum (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Prunus Africana (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Prunus Armeniaca (Plant) Rel Props:Reference:
  • 63. Outgoing r'ship FOUND_IN to/from Prunus Avium (Plant) Rel Props:Source_db:npass_chem_all
  • 64. Outgoing r'ship FOUND_IN to/from Prunus Cerasoides (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Prunus Cerasus (Plant) Rel Props:Source_db:npass_chem_all
  • 66. Outgoing r'ship FOUND_IN to/from Prunus Ceylanica (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Prunus Cornuta (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Prunus Davidiana (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Prunus Domestica (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Prunus Dulcis (Plant) Rel Props:Reference:
  • 71. Outgoing r'ship FOUND_IN to/from Prunus Humilis (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Prunus Jacquemontii (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Prunus Japonica (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Prunus Laurocerasus (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Prunus Lusitanica (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Prunus Mahaleb (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Prunus Mandshurica (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Prunus Mume (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Prunus Persica (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Prunus Prostrata (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Prunus Pseudocerasus (Plant) Rel Props:Reference:
  • 82. Outgoing r'ship FOUND_IN to/from Prunus Puddum (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Prunus Salicina (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Prunus Serotina (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Prunus Serrulata (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Prunus Sibirica (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Prunus Speciosa (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Prunus Tomentosa (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Prunus Venosa (Plant) Rel Props:Reference:
  • 90. Outgoing r'ship FOUND_IN to/from Prunus Verecunda (Plant) Rel Props:Reference:
  • 91. Outgoing r'ship FOUND_IN to/from Prunus Virginiana (Plant) Rel Props:Reference:
  • 92. Outgoing r'ship FOUND_IN to/from Prunus Yedoensis (Plant) Rel Props:Reference:
  • 93. Outgoing r'ship FOUND_IN to/from Prunus Zippeliana (Plant) Rel Props:Reference:
  • 94. Outgoing r'ship FOUND_IN to/from Pseudotsuga Sinensis (Plant) Rel Props:Reference:
  • 95. Outgoing r'ship FOUND_IN to/from Pyrrosia Adnascens (Plant) Rel Props:Reference:
  • 96. Outgoing r'ship FOUND_IN to/from Pyrrosia Davidii (Plant) Rel Props:Reference:
  • 97. Outgoing r'ship FOUND_IN to/from Pyrrosia Drakeana (Plant) Rel Props:Reference:
  • 98. Outgoing r'ship FOUND_IN to/from Pyrrosia Gralla (Plant) Rel Props:Reference:
  • 99. Outgoing r'ship FOUND_IN to/from Pyrrosia Lanceolata (Plant) Rel Props:Reference:
  • 100. Outgoing r'ship FOUND_IN to/from Pyrrosia Lingua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 101. Outgoing r'ship FOUND_IN to/from Pyrrosia Mannii (Plant) Rel Props:Reference:
  • 102. Outgoing r'ship FOUND_IN to/from Pyrrosia Petiolosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 103. Outgoing r'ship FOUND_IN to/from Pyrrosia Pseudocalvata (Plant) Rel Props:Reference:
  • 104. Outgoing r'ship FOUND_IN to/from Pyrrosia Sheareri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 105. Outgoing r'ship FOUND_IN to/from Pyrrosia Tricuspis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 106. Outgoing r'ship FOUND_IN to/from Ranuculus Tricuspis (Plant) Rel Props:Reference:
  • 107. Outgoing r'ship FOUND_IN to/from Ranunculus Lingua (Plant) Rel Props:Reference:
  • 108. Outgoing r'ship FOUND_IN to/from Relhania Pumila (Plant) Rel Props:Reference:
  • 109. Outgoing r'ship FOUND_IN to/from Ribes Alpinum (Plant) Rel Props:Reference:
  • 110. Outgoing r'ship FOUND_IN to/from Ribes Fasciculatum (Plant) Rel Props:Reference:
  • 111. Outgoing r'ship FOUND_IN to/from Ribes Himalense (Plant) Rel Props:Reference:
  • 112. Outgoing r'ship FOUND_IN to/from Ribes Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 113. Outgoing r'ship FOUND_IN to/from Ribes Orientale (Plant) Rel Props:Reference:
  • 114. Outgoing r'ship FOUND_IN to/from Ribes Rubrum (Plant) Rel Props:Reference:
  • 115. Outgoing r'ship FOUND_IN to/from Ribes Sanguineum (Plant) Rel Props:Reference:
  • 116. Outgoing r'ship FOUND_IN to/from Roystonea Regia (Plant) Rel Props:Reference:
  • 117. Outgoing r'ship FOUND_IN to/from Saccharum Sinensis (Plant) Rel Props:Reference:
  • 118. Outgoing r'ship FOUND_IN to/from Scopolia Sinensis (Plant) Rel Props:Reference:
  • 119. Outgoing r'ship FOUND_IN to/from Selaginella Sinensis (Plant) Rel Props:Reference:
  • 120. Outgoing r'ship FOUND_IN to/from Setaria Pumila (Plant) Rel Props:Reference:
  • 121. Outgoing r'ship FOUND_IN to/from Solanum Nigrum (Plant) Rel Props:Reference:
  • 122. Outgoing r'ship FOUND_IN to/from Sorbus Domestica (Plant) Rel Props:Reference:
  • 123. Outgoing r'ship FOUND_IN to/from Spiranthes Sinensis (Plant) Rel Props:Reference:
  • 124. Outgoing r'ship FOUND_IN to/from Tephrosia Pumila (Plant) Rel Props:Reference:
  • 125. Outgoing r'ship FOUND_IN to/from Tinospora Sinensis (Plant) Rel Props:Reference:
  • 126. Outgoing r'ship FOUND_IN to/from Toona Sinensis (Plant) Rel Props:Reference:
  • 127. Outgoing r'ship FOUND_IN to/from Ulmus Pumila (Plant) Rel Props:Reference:
  • 128. Outgoing r'ship FOUND_IN to/from Uncaria Sinensis (Plant) Rel Props:Reference:
  • 129. Outgoing r'ship FOUND_IN to/from Veratrum Nigrum (Plant) Rel Props:Reference:
  • 130. Outgoing r'ship FOUND_IN to/from Victoria Regia (Plant) Rel Props:Reference:
  • 131. Outgoing r'ship FOUND_IN to/from Wisteria Sinensis (Plant) Rel Props:Reference:
  • 132. Outgoing r'ship FOUND_IN to/from Zamia Pumila (Plant) Rel Props:Reference:
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