Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004865

Phytochemical name: 3-Hydroxyanthranilic acid

Synonymous chemical names:
2-amino-3-hydroxybenzoic acid

External chemical identifiers:
CID:CID_86, ChEMBL:CHEMBL445304, ChEBI:CHEBI:15793, ZINC:ZINC000000388292, FDASRS:1UQB1BT4OT, SureChEMBL:SCHEMBL88229, MolPort-001-739-603

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Chemical structure information

SMILES:
OC(=O)c1cccc(c1N)O

InChI:
InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)

InChIKey:
WJXSWCUQABXPFS-UHFFFAOYSA-N

DeepSMILES:
OC=O)cccccc6N))O

Functional groups:
cC(=O)O, cN, cO

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS057302, MSBNK-RIKEN_ReSpect-PS057303, MSBNK-RIKEN_ReSpect-PS057305, MSBNK-RIKEN_ReSpect-PS057306, MSBNK-Osaka_Univ-OUF00049, MSBNK-RIKEN_ReSpect-PS057304, MSBNK-Fiocruz-FIO00675, MSBNK-RIKEN_ReSpect-PS057301, MSBNK-Fiocruz-FIO00673, MSBNK-Fiocruz-FIO00674, MSBNK-Fiocruz-FIO00672, MSBNK-Fiocruz-FIO00671, MSBNK-Fiocruz-FIO00670, MSBNK-Fiocruz-FIO00669, MSBNK-Fiocruz-FIO00668

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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: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: 0.431

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Chemical structure download