Summary
IMPPAT Phytochemical identifier: IMPHY011102
Phytochemical name: Spinacine
Synonymous chemical names:spinacine
External chemical identifiers:CID:162899, ZINC:ZINC000006090913, FDASRS:EG040ZE63K, SureChEMBL:SCHEMBL3739922, MolPort-028-914-188
Chemical structure information
SMILES:
OC(=O)[C@@H]1Cc2nc[nH]c2CN1InChI:
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/s1InChIKey:
YCFJXOFFQLPCHD-YFKPBYRVSA-NDeepSMILES:
OC=O)[C@@H]Ccnc[nH]c5CN9Functional groups:
CC(=O)O, CNC, c[nH]c, cnc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1nc2c([nH]1)CNCC2Scaffold Graph/Node level:
C1CC2NCNC2CN1Scaffold Graph level:
C1CCC2CCCC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organic acids and derivativesClassyFire 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
Chemical structure download
