Summary

IMPPAT Phytochemical identifier: IMPHY003643

Phytochemical name: beta-Cymaropyranose

Synonymous chemical names:
cymarose

External chemical identifiers:
CID:441417, FDASRS:74VS19SL1M, SureChEMBL:SCHEMBL182615

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Chemical structure information

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

InChI:
InChI=1S/C7H14O4/c1-4-7(9)5(10-2)3-6(8)11-4/h4-9H,3H2,1-2H3/t4-,5+,6-,7-/m1/s1

InChIKey:
DBDJCJKVEBFXHG-XZBKPIIZSA-N

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

Functional groups:
CO, COC, C[C@H](O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

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: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Carbohydrates

NP-Likeness score: 2.739

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Chemical structure download