Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016276

Phytochemical name: Isomaltol

Synonymous chemical names:
isomaltol, lsomaltol

External chemical identifiers:
CID:CID_18898, ZINC:ZINC000100878831, FDASRS:76NST80C38, SureChEMBL:SCHEMBL27812

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Chemical structure information

SMILES:
CC(=O)c1occc1O

InChI:
InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3

InChIKey:
HPIGCVXMBGOWTF-UHFFFAOYSA-N

DeepSMILES:
CC=O)coccc5O

Functional groups:
cO, cC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccoc1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP-Likeness score: 0.281

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Chemical structure download