Summary

IMPPAT Phytochemical identifier: IMPHY013377

Phytochemical name: (S)-2-Carboxy-1,1-dimethylpyrrolidinium chloride

Synonymous chemical names:
stachydrine hyddrochloride, stachydrine hydrochloride, stachydrine-hcl

External chemical identifiers:
CID:44150282, ChEMBL:CHEMBL166795, FDASRS:19Z024IC5E, SureChEMBL:SCHEMBL1340043, MolPort-006-115-981

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Chemical structure information

SMILES:
OC(=O)[C@@H]1CCC[N+]1(C)C.[Cl-]

InChI:
InChI=1S/C7H13NO2.ClH/c1-8(2)5-3-4-6(8)7(9)10;/h6H,3-5H2,1-2H3;1H/t6-;/m0./s1

InChIKey:
DUNMULOWUUIQIL-RGMNGODLSA-N

DeepSMILES:
OC=O)[C@@H]CCC[N+]5C)C.[Cl-]

Functional groups:
CC(=O)O, C[N+](C)(C)C, [Cl-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC[NH2+]C1

Scaffold Graph/Node level:
C1CCNC1

Scaffold Graph level:
C1CCCC1

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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: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolidine alkaloids

NP-Likeness score: 1.847

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Chemical structure download