Summary

IMPPAT Phytochemical identifier: IMPHY010042

Phytochemical name: 1-Caffeoylquinic acid

Synonymous chemical names:
1-caffeoyl-quinic acid, 1-caffeoylquinic acid

External chemical identifiers:
CID:10155076, ZINC:ZINC000031155033

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Chemical structure information

SMILES:
O=C(OC1(C[C@@H](O)C([C@@H](C1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+/t11-,12-,14?,16?/m1/s1

InChIKey:
GWTUHAXUUFROTF-AVXJPILUSA-N

DeepSMILES:
O=COCC[C@@H]O)C[C@@H]C6)O))O))))C=O)O))))/C=C/cccccc6)O))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: 1.902

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Chemical structure download