Summary

IMPPAT Phytochemical identifier: IMPHY007112

Phytochemical name: Methyl chlorogenate

Synonymous chemical names:
3-caffeoyl-quinic-acid-methyl-ester

External chemical identifiers:
CID:6476139, ChEMBL:CHEMBL416955, ChEBI:145094, ZINC:ZINC000006482465, FDASRS:E6GC3KV7JK, MolPort-005-945-318

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Chemical structure information

SMILES:
COC(=O)[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O

InChI:
InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1

InChIKey:
MZNIJRAPCCELQX-AWOKGZDASA-N

DeepSMILES:
COC=O)[C@]O)C[C@@H]O)[C@H][C@@H]C6)OC=O)/C=C/cccccc6)O))O))))))))))O

Functional groups:
CO, COC(C)=O, 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: 2.132

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Chemical structure download