Summary

IMPPAT Phytochemical identifier: IMPHY003439

Phytochemical name: 3F-alpha-D-Galactosylraffinose

Synonymous chemical names:
isolychnose

External chemical identifiers:
CID:440185, ChEBI:1683, ZINC:ZINC000085565503

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Chemical structure information

SMILES:
OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@@H]([C@H]([C@@H]3O[C@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)O)CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C24H42O21/c25-1-6-10(29)14(33)17(36)21(40-6)39-4-9-12(31)16(35)19(38)23(42-9)45-24(5-28)20(13(32)8(3-27)44-24)43-22-18(37)15(34)11(30)7(2-26)41-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22-,23-,24+/m1/s1

InChIKey:
ZJTKROCMWYBRPX-DFMCVVGJSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2CCCC(OC3OCCC3OC3CCCCO3)O2)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OC3OCCC3OC3CCCCO3)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CCCC3CC3CCCCC3)C2)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: 1.377

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Chemical structure download