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3-O-(E)-Feruloylquinic acid

PubChem CID: 10133609

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Compound Synonyms 3-Feruloylquinic acid, 5-Feruloylquinic acid, 40242-06-6, 87099-72-7, 5-O-Feruloylquinic acid, 3-O-(E)-Feruloylquinic acid, 5-O-FeruloylquinicAcid(E/ZMixture), (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid, 5-O-(E)-FeruloylquinicAcid, 3-O-Feruloylquinic acid, 1DG2CT594J, (1R,3R,4S,5R)-1,3,4-Trihydroxy-5-(((E)-3-(4-hydroxy-3-methoxyphenyl)acryloyl)oxy)cyclohexanecarboxylic acid, Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-(((2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (1R,3R,4S,5R)-, Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-((3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (1R,3R,4S,5R)-, trans-5-O-Feruloyl Quinic Acid, (1R,3R,4S,5R)-1,3,4-Trihydroxy-5-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]-Cyclohexanecarboxylic Acid, [1R-[1a,3ss,4a,5a(E)]]-1,3,4-Trihydroxy-5-[[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]-Cyclohexanecarboxylic Acid, , UNII-1DG2CT594J, MEGxp0_000450, ACon1_000550, CHEBI:176348, DTXSID401341746, HY-N7929, MSK40098, AKOS040760231, NCGC00168971-01, NCGC00168971-02, DA-60480, MS-25893, PD150835, CS-0138830, E87089, BRD-K71199300-001-01-4, Q27252281, 5-O-Feruloylquinic acid5-O-FeruloylquinicAcid(E/ZMixture), 3-O-Feruloylquinic acid, (1R,3R,4S,5R)-1,3,4-Trihydroxy-5-(((E)-3-(4-hydroxy-3-methoxyphenyl)acryloyl)oxy)cyclohexane-1-carboxylic acid
Topological Polar Surface Area 154.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 26.0
Description 3-feruloylquinic 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. 3-feruloylquinic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 3-feruloylquinic acid can be found in a number of food items such as carrot, peach (variety), apricot, and pear, which makes 3-feruloylquinic acid a potential biomarker for the consumption of these food products. .
Isotope Atom Count 0.0
Molecular Complexity 548.0
Database Name cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
Prediction Hob 1.0
Xlogp -0.1
Molecular Formula C17H20O9
Prediction Swissadme 0.0
Inchi Key RAGZUCNPTLULOL-KQJPBSFVSA-N
Fcsp3 0.4117647058823529
Logs -1.375
Rotatable Bond Count 6.0
Logd -0.116
Compound Name 3-O-(E)-Feruloylquinic acid
Prediction Hob Swissadme 0.0
Exact Mass 368.111
Formal Charge 0.0
Monoisotopic Mass 368.111
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 368.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Esol -1.8292152307692313
Inchi InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15+,17-/m1/s1
Smiles COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)O
Nring 2.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Arabica (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Acer Rubrum (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Achillea Arabica (Plant) Rel Props:Reference:
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  • 8. Outgoing r'ship FOUND_IN to/from Alnus Japonica (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Aloe (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Aloe Abyssinica (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Aloe Africana (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Aloe Arborescens (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Aloe Ballyi (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all
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  • 18. Outgoing r'ship FOUND_IN to/from Aloe Indica (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Aloe Littoralis (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Aloe Marlothii (Plant) Rel Props:Reference:
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  • 23. Outgoing r'ship FOUND_IN to/from Aloe Perryi (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Aloe Ruspoliana (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Aloe Saponaria (Plant) Rel Props:Reference:
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  • 29. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients
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  • 56. Outgoing r'ship FOUND_IN to/from Coffea Canephora (Plant) Rel Props:Source_db:npass_chem_all
  • 57. Outgoing r'ship FOUND_IN to/from Coffea Liberica (Plant) Rel Props:Reference:
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  • 60. Outgoing r'ship FOUND_IN to/from Conyza Japonica (Plant) Rel Props:Reference:
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  • 63. Outgoing r'ship FOUND_IN to/from Coriaria Japonica (Plant) Rel Props:Reference:
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  • 65. Outgoing r'ship FOUND_IN to/from Croomia Japonica (Plant) Rel Props:Reference:
  • 66. Outgoing r'ship FOUND_IN to/from Cryptomeria Japonica (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Cryptotaenia Japonica (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Curcuma Domestica (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 70. Outgoing r'ship FOUND_IN to/from Daucus Sativus (Plant) Rel Props:Reference:
  • 71. Outgoing r'ship FOUND_IN to/from Dioscorea Japonica (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Diospyros Japonica (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Echium Rubrum (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Embelia Ribes (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Empetrum Nigrum (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Eria Japonica (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Eriobotrya Deflexa (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Eriobotrya Japonica (Plant) Rel Props:Source_db:npass_chem_all
  • 79. Outgoing r'ship FOUND_IN to/from Euchresta Japonica (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Eurya Japonica (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Euscaphis Japonica (Plant) Rel Props:Reference:
  • 82. Outgoing r'ship FOUND_IN to/from Fagonia Arabica (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Ferula Persica (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Forsythia Japonica (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Fraxinus Japonica (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Fritillaria Persica (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Gentiana Japonica (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Gleditsia Japonica (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Gynura Japonica (Plant) Rel Props:Reference:
  • 90. Outgoing r'ship FOUND_IN to/from Hemionitis Japonica (Plant) Rel Props:Reference:
  • 91. Outgoing r'ship FOUND_IN to/from Hylomecon Japonica (Plant) Rel Props:Reference:
  • 92. Outgoing r'ship FOUND_IN to/from Inula Japonica (Plant) Rel Props:Reference:
  • 93. Outgoing r'ship FOUND_IN to/from Iris Domestica (Plant) Rel Props:Reference:
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  • 95. Outgoing r'ship FOUND_IN to/from Isodon Japonica (Plant) Rel Props:Reference:
  • 96. Outgoing r'ship FOUND_IN to/from Justicia Japonica (Plant) Rel Props:Reference:
  • 97. Outgoing r'ship FOUND_IN to/from Kadsura Japonica (Plant) Rel Props:Reference:
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  • 100. Outgoing r'ship FOUND_IN to/from Licaria Armeniaca (Plant) Rel Props:Reference:
  • 101. Outgoing r'ship FOUND_IN to/from Lilium Rubrum (Plant) Rel Props:Reference:
  • 102. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Reference:
  • 103. Outgoing r'ship FOUND_IN to/from Machilus Japonica (Plant) Rel Props:Reference:
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  • 106. Outgoing r'ship FOUND_IN to/from Mangifera Domestica (Plant) Rel Props:Reference:
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  • 121. Outgoing r'ship FOUND_IN to/from Prunus Africana (Plant) Rel Props:Reference:
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  • 123. Outgoing r'ship FOUND_IN to/from Prunus Avium (Plant) Rel Props:Source_db:npass_chem_all
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  • 133. Outgoing r'ship FOUND_IN to/from Prunus Japonica (Plant) Rel Props:Reference:
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  • 161. Outgoing r'ship FOUND_IN to/from Ribes Alpinum (Plant) Rel Props:Reference:
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  • 163. Outgoing r'ship FOUND_IN to/from Ribes Himalense (Plant) Rel Props:Reference:
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  • 165. Outgoing r'ship FOUND_IN to/from Ribes Orientale (Plant) Rel Props:Reference:
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  • 167. Outgoing r'ship FOUND_IN to/from Ribes Sanguineum (Plant) Rel Props:Reference:
  • 168. Outgoing r'ship FOUND_IN to/from Rohdea Japonica (Plant) Rel Props:Reference:
  • 169. Outgoing r'ship FOUND_IN to/from Sabia Japonica (Plant) Rel Props:Reference:
  • 170. Outgoing r'ship FOUND_IN to/from Sagina Japonica (Plant) Rel Props:Reference:
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  • 177. Outgoing r'ship FOUND_IN to/from Sophora Japonica (Plant) Rel Props:Reference:
  • 178. Outgoing r'ship FOUND_IN to/from Sorbus Domestica (Plant) Rel Props:Reference:
  • 179. Outgoing r'ship FOUND_IN to/from Spergula Japonica (Plant) Rel Props:Reference:
  • 180. Outgoing r'ship FOUND_IN to/from Spiraea Japonica (Plant) Rel Props:Reference:
  • 181. Outgoing r'ship FOUND_IN to/from Stemona Japonica (Plant) Rel Props:Reference:
  • 182. Outgoing r'ship FOUND_IN to/from Stephania Japonica (Plant) Rel Props:Reference:
  • 183. Outgoing r'ship FOUND_IN to/from Svadora Persica (Plant) Rel Props:Reference:
  • 184. Outgoing r'ship FOUND_IN to/from Swertia Japonica (Plant) Rel Props:Reference:
  • 185. Outgoing r'ship FOUND_IN to/from Syringa Persica (Plant) Rel Props:Reference:
  • 186. Outgoing r'ship FOUND_IN to/from Ternstroemia Japonica (Plant) Rel Props:Reference:
  • 187. Outgoing r'ship FOUND_IN to/from Tilia Japonica (Plant) Rel Props:Reference:
  • 188. Outgoing r'ship FOUND_IN to/from Torilis Japonica (Plant) Rel Props:Reference:
  • 189. Outgoing r'ship FOUND_IN to/from Trapa Japonica (Plant) Rel Props:Reference:
  • 190. Outgoing r'ship FOUND_IN to/from Vaccinium Ashei (Plant) Rel Props:Reference:
  • 191. Outgoing r'ship FOUND_IN to/from Vaccinium Bracteatum (Plant) Rel Props:Reference:
  • 192. Outgoing r'ship FOUND_IN to/from Vaccinium Corymbosum (Plant) Rel Props:Source_db:npass_chem_all
  • 193. Outgoing r'ship FOUND_IN to/from Vaccinium Leschenaultii (Plant) Rel Props:Reference:
  • 194. Outgoing r'ship FOUND_IN to/from Vaccinium Macrocarpon (Plant) Rel Props:Reference:
  • 195. Outgoing r'ship FOUND_IN to/from Vaccinium Myrtillus (Plant) Rel Props:Reference:
  • 196. Outgoing r'ship FOUND_IN to/from Vaccinium Oxycoccos (Plant) Rel Props:Reference:
  • 197. Outgoing r'ship FOUND_IN to/from Veratrum Nigrum (Plant) Rel Props:Reference:
  • 198. Outgoing r'ship FOUND_IN to/from Veronica Persica (Plant) Rel Props:Reference:
  • 199. Outgoing r'ship FOUND_IN to/from Youngia Japonica (Plant) Rel Props:Reference:
  • 200. Outgoing r'ship FOUND_IN to/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all
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