Summary

IMPPAT Phytochemical identifier: IMPHY013955

Phytochemical name: Parasorbic acid

Synonymous chemical names:
parasorbic acid

External chemical identifiers:
CID:441575, ChEMBL:CHEMBL2252704, ChEBI:7926, FDASRS:DCN48OUK3T, SureChEMBL:SCHEMBL2686203, MolPort-047-636-408

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Chemical structure information

SMILES:
C[C@H]1CC=CC(=O)O1

InChI:
InChI=1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3/t5-/m0/s1

InChIKey:
DYNKRGCMLGUEMN-YFKPBYRVSA-N

DeepSMILES:
C[C@H]CC=CC=O)O6

Functional groups:
O=C1C=CCCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCO1

Scaffold Graph/Node level:
OC1CCCCO1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrans

ClassyFire Subclass: Pyranones and derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: 2-pyrone derivatives

NP-Likeness score: 3.297

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Chemical structure download