Summary

IMPPAT Phytochemical identifier: IMPHY005034

Phytochemical name: Daucic acid

Synonymous chemical names:
daucic acid

External chemical identifiers:
CID:5316316, ChEBI:172444

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Chemical structure information

SMILES:
OC1C=C(OC(C1O)C(=O)O)C(=O)O

InChI:
InChI=1S/C7H8O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1-2,4-5,8-9H,(H,10,11)(H,12,13)

InChIKey:
KUKCUROTFRBUNU-UHFFFAOYSA-N

DeepSMILES:
OCC=COCC6O))C=O)O))))C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=COCCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Hydroxy acids and derivatives

ClassyFire Subclass: Beta hydroxy acids and derivatives

NP Classifier Biosynthetic pathway: Carbohydrates

NP Classifier Superclass: Saccharides

NP Classifier Class: Monosaccharides

NP-Likeness score: 1.944

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Chemical structure download