Summary

IMPPAT Phytochemical identifier: IMPHY008177

Phytochemical name: (1R,2S,3S)-2,3-dihydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentane-1-carbonitrile

Synonymous chemical names:
passiguatemalin

External chemical identifiers:
CID:636565

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Chemical structure information

SMILES:
OC[C@H]1O[C@H](O[C@@]2(C#N)CC[C@@H]([C@@H]2O)O)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C12H19NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h5-11,14-19H,1-3H2/t5-,6+,7-,8-,9+,10-,11+,12+/m0/s1

InChIKey:
GVFAYMLCFVOLFT-VVKLXUGQSA-N

DeepSMILES:
OC[C@H]O[C@H]O[C@@]C#N))CC[C@@H][C@@H]5O))O))))))[C@@H][C@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCCC2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCCC2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC2)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 Classifier Biosynthetic pathway: Carbohydrates, Amino acids and Peptides

NP Classifier Superclass: Amino acid glycosides

NP Classifier Class: Cyanogenic glycosides

NP-Likeness score: 2.099

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Chemical structure download