Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001894

Phytochemical name: 3-(Allylsulphinyl)-L-alanine

Synonymous chemical names:
alliin, (+)-s-allyl-l-cysteine sulphoxide (alliin)

External chemical identifiers:
CID:CID_87310, ChEMBL:CHEMBL464166, SureChEMBL:SCHEMBL118140, MolPort-003-665-651

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Chemical structure information

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

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

InChIKey:
XUHLIQGRKRUKPH-ITZCMCNPSA-N

DeepSMILES:
N[C@H]C=O)O))CS=O)CC=C

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

Link to spectral information:
MSBNK-Keio_Univ-KO002191, MSBNK-Keio_Univ-KO002190, MSBNK-Keio_Univ-KO002192, MSBNK-Keio_Univ-KO002188, MSBNK-Keio_Univ-KO002189

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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: 1.499

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Chemical structure download