Summary

IMPPAT Phytochemical identifier: IMPHY012355

Phytochemical name: 1D-1-O-Methyl-myo-inositol

Synonymous chemical names:
bornesitol

External chemical identifiers:
CID:440078, ZINC:ZINC000000968163

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Chemical structure information

SMILES:
COC1[C@H](O)[C@H](O)C([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5-,6-,7?/m1/s1

InChIKey:
DSCFFEYYQKSRSV-DQUUFWEPSA-N

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

Functional groups:
CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Carbohydrates

NP Classifier Superclass: Polyols

NP Classifier Class: Cyclitols

NP-Likeness score: 1.562

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Chemical structure download