Summary

IMPPAT Phytochemical identifier: IMPHY014121

Phytochemical name: Acetonitrile, ((2S,3R,4S,6R)-6-(beta-D-glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene)-, (2Z)-

Synonymous chemical names:
simmondsin

External chemical identifiers:
CID:6437384, ChEBI:167987, ZINC:ZINC000033953560, FDASRS:O51H15R39K, SureChEMBL:SCHEMBL161237

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Chemical structure information

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

InChI:
InChI=1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h3,8-16,18-22H,5-6H2,1-2H3/b7-3+/t8-,9+,10-,11+,12-,13+,14-,15+,16-/m1/s1

InChIKey:
KURSRHBVYUACKS-XGYNEUJOSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCC1OC1CCCCO1

Scaffold Graph/Node level:
CC1CCCCC1OC1CCCCO1

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: Amino acids and Peptides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: 2.444

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Chemical structure download