Summary

IMPPAT Phytochemical identifier: IMPHY010254

Phytochemical name: fagopyritol B3

Synonymous chemical names:
fagopyritol b3

External chemical identifiers:
CID:9896047

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Chemical structure information

SMILES:
OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC4[C@@H](O)[C@H](O)C([C@H]([C@@H]4O)O)O)[C@@H]([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/C24H42O21/c25-1-4-7(26)10(29)18(37)22(42-4)40-2-5-8(27)11(30)19(38)23(43-5)41-3-6-9(28)12(31)20(39)24(44-6)45-21-16(35)14(33)13(32)15(34)17(21)36/h4-39H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13?,14-,15-,16+,17+,18-,19-,20-,21?,22+,23+,24-/m1/s1

InChIKey:
XCUQINBMYSWRHJ-FHDDMTLJSA-N

DeepSMILES:
OC[C@H]O[C@H]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)))))))[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(COC3CCCC(COC4CCCCO4)O3)O2)CC1

Scaffold Graph/Node level:
C1CCC(OC2CCCC(COC3CCCC(COC4CCCCO4)O3)O2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CCC3CCCC(CC4CCCCC4)C3)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: 1.163

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Chemical structure download