Summary

IMPPAT Phytochemical identifier: IMPHY010252

Phytochemical name: fagopyritol B2

Synonymous chemical names:
fagopyritol b2

External chemical identifiers:
CID:9957786, ChEBI:175870

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Chemical structure information

SMILES:
OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC3[C@@H](O)[C@H](O)C([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C18H32O16/c19-1-3-5(20)7(22)14(29)17(32-3)31-2-4-6(21)8(23)15(30)18(33-4)34-16-12(27)10(25)9(24)11(26)13(16)28/h3-30H,1-2H2/t3-,4-,5+,6+,7+,8+,9?,10-,11-,12+,13+,14-,15-,16?,17+,18-/m1/s1

InChIKey:
MWNCPUNLDATDBW-CFOWMNCWSA-N

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1

Scaffold Graph/Node level:
C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CCCCC3)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: 1.54

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Chemical structure download