Summary

IMPPAT Phytochemical identifier: IMPHY001680

Phytochemical name: 2-(E)-O-feruloyl-D-galactaric acid

Synonymous chemical names:
2'(e)-o-feruloylgalactaric acid, 2'-trans-o-feruloyl-galactaric-acid, galactaric acid,2'(e)-o-feruloyl

External chemical identifiers:
CID:14104340, ChEBI:52785, ZINC:ZINC000030724663

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)O[C@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)C(=O)O)ccc1O

InChI:
InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/b5-3+/t11-,12+,13+,14-/m1/s1

InChIKey:
JZRAOXRUPYISEN-MOEPPVLCSA-N

DeepSMILES:
COccc/C=C/C=O)O[C@H][C@H][C@H][C@@H]C=O)O))O))O))O))C=O)O)))))))ccc6O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: 1.315

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Chemical structure download