Summary

IMPPAT Phytochemical identifier: IMPHY011436

Phytochemical name: Triglochinin

Synonymous chemical names:
triglochinin, triglochinin (cyanogenetic glucoside), triglochinin (o-[β-d-glucopyranosyl]-1-cyano-1-hydroxy-2-methylcarboxy-4-carboxy-δ-1,2(e)-δ-3, (z)-butadiene)

External chemical identifiers:
CID:5281124, ChEBI:9717, ZINC:ZINC000004097538

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O/C(=C(CC(=O)O)/C=CC(=O)O)/C#N)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C14H17NO10/c15-4-7(6(3-10(19)20)1-2-9(17)18)24-14-13(23)12(22)11(21)8(5-16)25-14/h1-2,8,11-14,16,21-23H,3,5H2,(H,17,18)(H,19,20)/b2-1-,7-6-/t8-,11-,12+,13-,14-/m1/s1

InChIKey:
LABCALMTQNDOAI-PKNBYVPASA-N

DeepSMILES:
OC[C@H]O[C@@H]O/C=CCC=O)O)))/C=CC=O)O)))))/C#N))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(/C=CC(=O)O)=C(/C#N)O[C@@H](C)OC, CC(=O)O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP-Likeness score: 1.591

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Chemical structure download