Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001396

Phytochemical name: 1-Kestose

Synonymous chemical names:
1-kestose, 1(f)-beta-fructosyl-sucrose, 1-kestotriose

External chemical identifiers:
CID:CID_440080, ChEBI:CHEBI:16885, ZINC:ZINC000008218788, FDASRS:02LN7O412C, MolPort-003-938-754

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Chemical structure information

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

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

InChIKey:
VAWYEUIPHLMNNF-OESPXIITSA-N

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

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS126012, MSBNK-RIKEN_ReSpect-PS126008, MSBNK-RIKEN_ReSpect-PS126007

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2(COC3CCCO3)CCCO2)OC1

Scaffold Graph/Node level:
C1CCC(OC2(COC3CCCO3)CCCO2)OC1

Scaffold Graph level:
C1CCC(CC2(CCC3CCCC3)CCCC2)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

NP Classifier Superclass: Saccharides

NP Classifier Class: Disaccharides, Polysaccharides

NP-Likeness score: 1.548

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Chemical structure download