Summary

IMPPAT Phytochemical identifier: IMPHY005797

Phytochemical name: 3-Hydroxymugineic acid

Synonymous chemical names:
3-hydroxy mugineic acid

External chemical identifiers:
CID:194573, ChEBI:38158, SureChEMBL:SCHEMBL1057620

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Chemical structure information

SMILES:
O[C@H](C(=O)O)CCN[C@@H]([C@H](CN1C[C@H]([C@H]1C(=O)O)O)O)C(=O)O

InChI:
InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/t5-,6-,7+,8-,9-/m0/s1

InChIKey:
QPIOQLJXMZWNFJ-PQFOHKHZSA-N

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

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

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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: 0.725

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Chemical structure download