Summary

IMPPAT Phytochemical identifier: IMPHY005329

Phytochemical name: 2'-Deoxymugineic acid

Synonymous chemical names:
2' -deoxymugineic acid, 2'-deoxymugineic acid, 2-deoxymugineic acid

External chemical identifiers:
CID:189811, ChEBI:19274, ZINC:ZINC000005134109, SureChEMBL:SCHEMBL1059538

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Chemical structure information

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

InChI:
InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1

InChIKey:
CUZKLRTTYZOCSD-CIUDSAMLSA-N

DeepSMILES:
O[C@H]C=O)O))CCN[C@H]C=O)O))CCNCC[C@H]4C=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: 0.308

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Chemical structure download