Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001199

Phytochemical name: Quinic acid

Synonymous chemical names:
Quinic acid, chinic acid, Kinic acid, quinic acid, kinic acid, quinic-acid

External chemical identifiers:
CID:CID_6508, ZINC:ZINC000001764753, SureChEMBL:SCHEMBL1286208

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Chemical structure information

SMILES:
OC1[C@H](O)CC(C[C@H]1O)(O)C(=O)O

InChI:
InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1

InChIKey:
AAWZDTNXLSGCEK-LNVDRNJUSA-N

DeepSMILES:
OC[C@H]O)CCC[C@H]6O)))O)C=O)O

Functional groups:
CO, CC(=O)O

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS062908, MSBNK-RIKEN_ReSpect-PS062907, MSBNK-Keio_Univ-KO001749, MSBNK-RIKEN-PR100727, MSBNK-Keio_Univ-KO001747, MSBNK-Keio_Univ-KO001746, MSBNK-Keio_Univ-KO001745, MSBNK-Keio_Univ-KO001748

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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: Alcohols and polyols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Shikimic acids and derivatives, Simple phenolic acids

NP-Likeness score: 2.249

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Chemical structure download