Summary

IMPPAT Phytochemical identifier: IMPHY005375

Phytochemical name: Asparagusic acid

Synonymous chemical names:
asparagusic acid, asparagusic-acid

External chemical identifiers:
CID:16682, ChEMBL:CHEMBL3581910, ChEBI:18091, ZINC:ZINC000000901181, FDASRS:VAD3XV509R, SureChEMBL:SCHEMBL2796676, MolPort-022-879-154

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Chemical structure information

SMILES:
OC(=O)C1CSSC1

InChI:
InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)

InChIKey:
AYGMEFRECNWRJC-UHFFFAOYSA-N

DeepSMILES:
OC=O)CCSSC5

Functional groups:
CC(=O)O, CSSC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CSSC1

Scaffold Graph/Node level:
C1CSSC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dithiolanes

ClassyFire Subclass: Dithiolanecarboxylic acids

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP-Likeness score: 1.149

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Chemical structure download