Summary

IMPPAT Phytochemical identifier: IMPHY015705

Phytochemical name: Glucinol

Synonymous chemical names:
glucinol

External chemical identifiers:
CID:131752583, ChEBI:156275

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Chemical structure information

SMILES:
CO[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/c1-21-11-8(19)5(16)9(20)12(23-11)22-10-6(17)3(14)2(13)4(15)7(10)18/h2-20H,1H3/t2?,3-,4+,5-,6-,7-,8-,9+,10?,11-,12+/m0/s1

InChIKey:
KZSXJTYOPKQNLT-YBVMVLDASA-N

DeepSMILES:
CO[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)O[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: 1.536

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Chemical structure download