Summary

IMPPAT Phytochemical identifier: IMPHY008572

Phytochemical name: Neokestose

Synonymous chemical names:
neokestose

External chemical identifiers:
CID:14282017, SureChEMBL:SCHEMBL16144809

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Chemical structure information

SMILES:
OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C18H32O16/c19-1-6-10(24)14(28)17(4-21,32-6)30-3-8-9(23)12(26)13(27)16(31-8)34-18(5-22)15(29)11(25)7(2-20)33-18/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1

InChIKey:
HQFMTRMPFIZQJF-OESPXIITSA-N

DeepSMILES:
OC[C@H]O[C@@][C@H][C@@H]5O))O))CO))OC[C@H]O[C@H]O[C@]CO))O[C@@H][C@H][C@@H]5O))O))CO))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@@](C)(C)OC, C[C@](C)(OC)O[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1COC(OCC2CCCC(OC3CCCO3)O2)C1

Scaffold Graph/Node level:
C1COC(OCC2CCCC(OC3CCCO3)O2)C1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CCCC3)C2)C1

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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: Saccharides

NP Classifier Class: Disaccharides, Polysaccharides

NP-Likeness score: 1.522

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Chemical structure download