Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015306

Phytochemical name: (R)-(beta-D-Glucopyranosyloxy)(3-hydroxyphenyl)acetonitrile

Synonymous chemical names:
holocalin

External chemical identifiers:
CID:CID_92323

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H](c2cccc(c2)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/s1

InChIKey:
KCVXNPDAHDGXFD-GMDXDWKASA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]cccccc6)O))))))C#N))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(COC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(COC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2)CC1

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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: 1.511

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Chemical structure download