Summary

IMPPAT Phytochemical identifier: IMPHY006211

Phytochemical name: trans-5-O-(4-coumaroyl)-D-quinic acid

Synonymous chemical names:
3-o-p-coumaroyl-quinic-acid

External chemical identifiers:
CID:6441280, ChEMBL:CHEMBL284243, ChEBI:15937, ZINC:ZINC000003804525, FDASRS:4C4BU5688G, SureChEMBL:SCHEMBL10307372, MolPort-001-740-213

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Chemical structure information

SMILES:
O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(cc1)O

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

InChIKey:
BMRSEYFENKXDIS-OTCYKTEZSA-N

DeepSMILES:
O=CO[C@@H]C[C@@]O)C[C@H][C@H]6O))O)))C=O)O))))))/C=C/cccccc6))O

Functional groups:
CC(=O)O, CO, c/C=C/C(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCCCC1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 2.152

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Chemical structure download