Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010573

Phytochemical name: Agmatine

Synonymous chemical names:
agmatine

External chemical identifiers:
CID:CID_199, ChEMBL:CHEMBL58343, ChEBI:CHEBI:17431, ZINC:ZINC000001532560, FDASRS:70J407ZL5Q, SureChEMBL:SCHEMBL19647, MolPort-001-792-881

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Chemical structure information

SMILES:
NCCCCN=C(N)N

InChI:
InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)

InChIKey:
QYPPJABKJHAVHS-UHFFFAOYSA-N

DeepSMILES:
NCCCCN=CN)N

Functional groups:
CN, CN=C(N)N

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS066003, MSBNK-RIKEN_ReSpect-PS066002, MSBNK-RIKEN_ReSpect-PS066001, MSBNK-RIKEN_ReSpect-PS011403, MSBNK-RIKEN_ReSpect-PS011401, MSBNK-RIKEN-PR100307, MSBNK-RIKEN-PR100066, MSBNK-RIKEN_ReSpect-PS011402, MSBNK-Keio_Univ-KO002256, MSBNK-Keio_Univ-KO002255, MSBNK-Keio_Univ-KO002254, MSBNK-Keio_Univ-KO002253, MSBNK-Athens_Univ-AU510707, MSBNK-Athens_Univ-AU510701, MSBNK-Keio_Univ-KO002257

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic nitrogen compounds

ClassyFire Class: Organonitrogen compounds

ClassyFire Subclass: Guanidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Polyamines

NP-Likeness score: 1.46

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Chemical structure download