Summary

IMPPAT Phytochemical identifier: IMPHY007379

Phytochemical name: (3R,5S)-5-methyl-1-oxo-1,4-thiazinane-3-carboxylic acid

Synonymous chemical names:
cyclo alliin, cycloalliin, cycloallin

External chemical identifiers:
CID:91808874

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Chemical structure information

SMILES:
C[C@H]1CS(=O)C[C@H](N1)C(=O)O

InChI:
InChI=1S/C6H11NO3S/c1-4-2-11(10)3-5(7-4)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5-,11?/m0/s1

InChIKey:
JYMHODZXTIGVPA-OHYCWAGJSA-N

DeepSMILES:
C[C@H]CS=O)C[C@H]N6)C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=S1CCNCC1

Scaffold Graph/Node level:
O[SH]1CCNCC1

Scaffold Graph level:
CC1CCCCC1

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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: 0.985

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Chemical structure download