Summary

IMPPAT Phytochemical identifier: IMPHY009456

Phytochemical name: fagopyritol B1

Synonymous chemical names:
fagopyritol b1

External chemical identifiers:
CID:9906026

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Chemical structure information

SMILES:
OC[C@H]1O[C@H](OC2[C@@H](O)[C@H](O)C([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7-,8+,9+,10-,11?,12-/m1/s1

InChIKey:
VCWMRQDBPZKXKG-KZMAIVIWSA-N

DeepSMILES:
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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCCCO2)CC1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)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: Polyols

NP Classifier Class: Cyclitols

NP-Likeness score: 1.808

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Chemical structure download