Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012647

Phytochemical name: Vicine

Synonymous chemical names:
vicine, Vicine

External chemical identifiers:
CID:CID_135413566, Molport-046-156-408|Molport-028-720-570

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(N)nc([nH]c2=O)N)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1

InChIKey:
KGNGTSCIQCLKEH-SYCVNHKBSA-N

DeepSMILES:
OC[C@H]O[C@@H]OccN)nc[nH]c6=O)))N))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cO[C@@H](C)OC, cN, cnc, c[nH]c, c=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1[nH]cncc1OC1CCCCO1

Scaffold Graph/Node level:
OC1NCNCC1OC1CCCCO1

Scaffold Graph level:
CC1CCCCC1CC1CCCCC1

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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 Classifier Biosynthetic pathway: Carbohydrates

NP Classifier Superclass: Nucleosides

NP-Likeness score: 1.767

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Chemical structure download