Summary

IMPPAT Phytochemical identifier: IMPHY007556

Phytochemical name: Nicotianamine

Synonymous chemical names:
nicotianamine

External chemical identifiers:
CID:9882882, ChEMBL:CHEMBL3581907, ChEBI:58249, ZINC:ZINC000001530134, FDASRS:2OGX6YHQ1F, SureChEMBL:SCHEMBL542007, MolPort-044-561-658

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Chemical structure information

SMILES:
N[C@H](C(=O)O)CCN[C@H](C(=O)O)CCN1CC[C@H]1C(=O)O

InChI:
InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1

InChIKey:
KRGPXXHMOXVMMM-CIUDSAMLSA-N

DeepSMILES:
N[C@H]C=O)O))CCN[C@H]C=O)O))CCNCC[C@H]4C=O)O

Functional groups:
CC(=O)O, CN, CN(C)C, CNC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CNC1

Scaffold Graph/Node level:
C1CNC1

Scaffold Graph level:
C1CCC1

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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: 0.325

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Chemical structure download