Summary

IMPPAT Phytochemical identifier: IMPHY004625

Phytochemical name: Isoalliin

Synonymous chemical names:
isoalliin

External chemical identifiers:
CID:5281112, ChEMBL:CHEMBL464373, SureChEMBL:SCHEMBL1577045

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Chemical structure information

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

InChI:
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/m0/s1

InChIKey:
OKYHUOHBRKWCQJ-FTJYXMLISA-N

DeepSMILES:
C/C=C/S=O)C[C@@H]C=O)O))N

Functional groups:
C/C=C/S(C)=O, CC(=O)O, CN

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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: 2.11

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Chemical structure download