Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003321

Phytochemical name: Inositol

Synonymous chemical names:
scyllo-inositol, inositol, meso-, inositol, myo-inositol

External chemical identifiers:
CID:CID_892, ChEBI:CHEBI:24848, ZINC:ZINC000001530357, SureChEMBL:SCHEMBL5969, MolPort-003-719-862

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Chemical structure information

SMILES:
OC1C(O)C(O)C(C(C1O)O)O

InChI:
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H

InChIKey:
CDAISMWEOUEBRE-UHFFFAOYSA-N

DeepSMILES:
OCCO)CO)CCC6O))O))O

Functional groups:
CO

Link to spectral information:
MSBNK-Osaka_Univ-OUF00283, MSBNK-RIKEN-PR010016, MSBNK-RIKEN_ReSpect-PS005801

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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: 0.677

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Chemical structure download