Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003098

Phytochemical name: 3-Dehydroshikimate

Synonymous chemical names:
5-dehydroshikimic-acid

External chemical identifiers:
CID:CID_439774, ChEBI:CHEBI:30918, ZINC:ZINC000100018238, SureChEMBL:SCHEMBL218786, MolPort-003-846-186

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Chemical structure information

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

InChI:
InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1

InChIKey:
SLWWJZMPHJJOPH-PHDIDXHHSA-N

DeepSMILES:
O[C@@H]CC=CC=O)[C@H]6O))))C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Shikimic acids and derivatives

NP-Likeness score: 1.94

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Chemical structure download