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5-p-Coumaroylquinic acid, (Z)-

PubChem CID: 90478782

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Compound Synonyms 5-p-Coumaroylquinic acid, (Z)-, 5-p-cis-Coumaroylquinic acid, UNII-6G05HSG92R, 6G05HSG92R, 185502-68-5, CIS-5-P-COQA, (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid, Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-(((2Z)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (1S,3R,4R,5R)-, Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-(((2Z)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (1S,3R,4R,5R)-, Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (1S-(1alpha,3alpha,4alpha,5beta(Z)))-, CYCLOHEXANECARBOXYLIC ACID, 1,3,4-TRIHYDROXY-5-((3-(4-HYDROXYPHENYL)-1-OXO-2-PROPENYL)OXY)-, (1S-(1.ALPHA.,3.ALPHA.,4.ALPHA.,5.BETA.(Z)))-, (1S,3R,4R,5R)-1,3,4-trihydroxy-5-((Z)-3-(4-hydroxyphenyl)prop-2-enoyl)oxycyclohexane-1-carboxylic acid, Compound NP-017944, (Z)-5-p-coumaroylquinic acid, AKOS040738451, Q27264833
Topological Polar Surface Area 145.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 496.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
Prediction Hob 0.0
Xlogp -0.1
Molecular Formula C16H18O8
Prediction Swissadme 0.0
Inchi Key BMRSEYFENKXDIS-JMYXGHFSSA-N
Fcsp3 0.375
Logs -0.989
Rotatable Bond Count 5.0
Logd -0.356
Compound Name 5-p-Coumaroylquinic acid, (Z)-
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 4.0
Total Bond Stereocenter Count 1.0
Esol -1.7484343999999998
Inchi InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3-/t11-,12-,14-,16+/m1/s1
Smiles C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C\C2=CC=C(C=C2)O)O)O
Nring 2.0
Defined Bond Stereocenter Count 1.0