Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013167

Phytochemical name: D-alanyl-D-alanine

Synonymous chemical names:
d-alanyl-d-alanine

External chemical identifiers:
CID:CID_5460362, ChEMBL:CHEMBL299420, ChEBI:CHEBI:57822, ZINC:ZINC000001532807, FDASRS:1BVK9QMW8G, SureChEMBL:SCHEMBL476353, MolPort-004-813-921

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Chemical structure information

SMILES:
C[C@H](C(=O)O)NC(=O)[C@H](N)C

InChI:
InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1

InChIKey:
DEFJQIDDEAULHB-QWWZWVQMSA-N

DeepSMILES:
C[C@H]C=O)O))NC=O)[C@H]N)C

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS066407, MSBNK-RIKEN_ReSpect-PS066406, MSBNK-RIKEN_ReSpect-PS066405, MSBNK-RIKEN_ReSpect-PS066404, MSBNK-RIKEN_ReSpect-PS066403, MSBNK-RIKEN_ReSpect-PS066402, MSBNK-RIKEN_ReSpect-PS066401, MSBNK-RIKEN-PR100310

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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: Dipeptides

NP-Likeness score: -0.146

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Chemical structure download