Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013517

Phytochemical name: Spinacine

Synonymous chemical names:
Spinacine, spinacine

External chemical identifiers:
CID:CID_162899, ZINC:ZINC000006090913, FDASRS:EG040ZE63K, SureChEMBL:SCHEMBL3739922, MolPort-028-914-188

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Chemical structure information

SMILES:
OC(=O)[C@@H]1Cc2nc[nH]c2CN1

InChI:
InChI=1S/C7H9N3O2/c11-7(12)5-1-4-6(2-8-5)10-3-9-4/h3,5,8H,1-2H2,(H,9,10)(H,11,12)/t5-/m0/s1

InChIKey:
YCFJXOFFQLPCHD-YFKPBYRVSA-N

DeepSMILES:
OC=O)[C@@H]Ccnc[nH]c5CN9

Functional groups:
CC(=O)O, cnc, c[nH]c, CNC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1nc2c([nH]1)CNCC2

Scaffold Graph/Node level:
C1CC2NCNC2CN1

Scaffold Graph level:
C1CCC2CCCC2C1

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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: Histidine alkaloids

NP Classifier Class: Imidazole alkaloids

NP-Likeness score: 0.052

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Chemical structure download