Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007270

Phytochemical name: Quisqualic acid

Synonymous chemical names:
quisqualic acid, Quisqualic acid

External chemical identifiers:
CID:CID_40539, ChEMBL:CHEMBL279956, ChEBI:CHEBI:8734, ZINC:ZINC000000897456, FDASRS:8OC22C1B99, SureChEMBL:SCHEMBL136819, MolPort-003-939-212

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Chemical structure information

SMILES:
OC(=O)[C@H](Cn1oc(=O)[nH]c1=O)N

InChI:
InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1

InChIKey:
ASNFTDCKZKHJSW-REOHCLBHSA-N

DeepSMILES:
OC=O)[C@H]Cnoc=O)[nH]c5=O)))))))N

Functional groups:
CC(=O)O, con(C)c, c=O, c[nH]c, CN

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS033303, MSBNK-RIKEN_ReSpect-PS033302, MSBNK-RIKEN_ReSpect-PS033301, MSBNK-RIKEN-PR100197, MSBNK-Keio_Univ-KO003951, MSBNK-Keio_Univ-KO003950, MSBNK-Keio_Univ-KO003949, MSBNK-Keio_Univ-KO003947, MSBNK-Keio_Univ-KO001744, MSBNK-Keio_Univ-KO001743, MSBNK-Keio_Univ-KO001742, MSBNK-Keio_Univ-KO001741, MSBNK-Keio_Univ-KO001740, MSBNK-Keio_Univ-KO003948

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1[nH]oc(=O)[nH]1

Scaffold Graph/Node level:
OC1NOC(O)N1

Scaffold Graph level:
CC1CCC(C)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: 0.361

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Chemical structure download