Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001865

Phytochemical name: Quercitol

Synonymous chemical names:
quercitol, D-quercitol, d-quercitol, (+)quercitol, Quercitol

External chemical identifiers:
CID:CID_441437, ChEMBL:CHEMBL1950778, ChEBI:CHEBI:27371, ZINC:ZINC000004097493, FDASRS:M8H1D7SDLM, SureChEMBL:SCHEMBL6079050

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Chemical structure information

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

InChI:
InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4+,5+/m1/s1

InChIKey:
IMPKVMRTXBRHRB-MBMOQRBOSA-N

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

Functional groups:
CO

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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: 1.517

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Chemical structure download