Summary

IMPPAT Phytochemical identifier: IMPHY006945

Phytochemical name: Shikimic acid

Synonymous chemical names:
(-)-shikimic acid, shikimic, shikimic acid, shikimic acid,(-)-, shikimic-acid

External chemical identifiers:
CID:8742, ChEMBL:CHEMBL290345, ChEBI:16119, ZINC:ZINC000003860720, FDASRS:29MS2WI2NU, SureChEMBL:SCHEMBL43377, MolPort-002-507-279

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Chemical structure information

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

InChI:
InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1

InChIKey:
JXOHGGNKMLTUBP-HSUXUTPPSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

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: Alcohols and polyols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Shikimic acids and derivatives

NP-Likeness score: 2.285

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Chemical structure download