Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000516

Phytochemical name: L-Quebrachitol

Synonymous chemical names:
(-)quebrachitol[(-)2-o-methylchiroinositol], quebrachitol, (-)quebrachitol, l-quebrachitol, monomethylether of inositol(quebrachitol), l-2-o-methyl-chiro-inositol(l-quebrachitol)

External chemical identifiers:
CID:CID_151108, ChEBI:CHEBI:170050, ZINC:ZINC000004097492

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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?/m0/s1

InChIKey:
DSCFFEYYQKSRSV-MBXCVVGISA-N

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

Functional groups:
COC, 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: 1.562

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Chemical structure download