Summary

IMPPAT Phytochemical identifier: IMPHY005376

Phytochemical name: Nystose

Synonymous chemical names:
fungitetraose, nystose

External chemical identifiers:
CID:166775, ZINC:ZINC000085592174, FDASRS:U0MS6Z5RBK, SureChEMBL:SCHEMBL1784416, MolPort-000-773-262

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Chemical structure information

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

InChI:
InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(20(38)15(33)11(4-28)44-24)7-40-23(19(37)14(32)10(3-27)43-23)6-39-22(5-29)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1

InChIKey:
FLDFNEBHEXLZRX-DLQNOBSRSA-N

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

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:
C1CCC(OC2(COC3(COC4CCCO4)CCCO3)CCCO2)OC1

Scaffold Graph/Node level:
C1CCC(OC2(COC3(COC4CCCO4)CCCO3)CCCO2)OC1

Scaffold Graph level:
C1CCC(CC2(CCC3(CCC4CCCC4)CCCC3)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: Polysaccharides

NP-Likeness score: 1.17

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Chemical structure download