Summary

IMPPAT Phytochemical identifier: IMPHY002883

Phytochemical name: Levoglucosan

Synonymous chemical names:
glucosan

External chemical identifiers:
CID:2724705, ChEMBL:CHEMBL3138649, ChEBI:30997, ZINC:ZINC000003881595, FDASRS:5132N17FSD, SureChEMBL:SCHEMBL195289, MolPort-002-507-094

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Chemical structure information

SMILES:
O[C@H]1[C@H](O)[C@H]2CO[C@@H]([C@@H]1O)O2

InChI:
InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1

InChIKey:
TWNIBLMWSKIRAT-VFUOTHLCSA-N

DeepSMILES:
O[C@H][C@H]O)[C@H]CO[C@@H][C@@H]7O))O5

Functional groups:
CO, C[C@@H]1OCCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2COC(C1)O2

Scaffold Graph/Node level:
C1CC2COC(C1)O2

Scaffold Graph level:
C1CC2CCC(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxepanes

NP Classifier Biosynthetic pathway: Carbohydrates

NP Classifier Superclass: Saccharides

NP Classifier Class: Monosaccharides

NP-Likeness score: 2.342

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Chemical structure download