Summary

IMPPAT Phytochemical identifier: IMPHY010904

Phytochemical name: (S,S,S)-avenic acid A

Synonymous chemical names:
avenic, avenic acid, avenic acid a

External chemical identifiers:
CID:16070023, ChEBI:38154, ZINC:ZINC000013374807, SureChEMBL:SCHEMBL19473245

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Chemical structure information

SMILES:
OCC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)O

InChI:
InChI=1S/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)/t7-,8-,9-/m0/s1

InChIKey:
QUKMQOBHQMWLLR-CIUDSAMLSA-N

DeepSMILES:
OCC[C@@H]C=O)O))NCC[C@@H]C=O)O))NCC[C@@H]C=O)O))O

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

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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: 0.691

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Chemical structure download