Summary

IMPPAT Phytochemical identifier: IMPHY005044

Phytochemical name: Caffeic acid 3-glucoside

Synonymous chemical names:
caffeic-acid-3-beta-g-glucopyranoside

External chemical identifiers:
CID:5281759, ChEBI:3293, ZINC:ZINC000004098722

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(/C=C/C(=O)O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15-/m1/s1

InChIKey:
QOPSZFXPZWQLOG-VHCZEJTMSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occc/C=C/C=O)O))))ccc6O))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c/C=C/C(=O)O, cO, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 2.069

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Chemical structure download