Summary

IMPPAT Phytochemical identifier: IMPHY012432

Phytochemical name: Passisuberosin

Synonymous chemical names:
passisuberosin

External chemical identifiers:
CID:184130

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2(C#N)CC(C3C2O3)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C12H17NO8/c13-3-12(1-4(15)9-10(12)20-9)21-11-8(18)7(17)6(16)5(2-14)19-11/h4-11,14-18H,1-2H2/t4?,5-,6-,7+,8-,9?,10?,11+,12?/m1/s1

InChIKey:
CDFHUZRDGPRGDK-LOUUASQKSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCC#N))CCCC5O3)))O)))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC#N, CC1OC1C, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC3OC23)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC3OC23)OC1

Scaffold Graph level:
C1CCC(CC2CCC3CC23)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: Saccharides

NP-Likeness score: 2.279

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Chemical structure download