Summary

IMPPAT Phytochemical identifier: IMPHY014305

Phytochemical name: Dimethyl 4-O-methylhexopyranosiduronate

Synonymous chemical names:
methyl(4-o-methyl-alpha-d-mannopyranoside)uronate

External chemical identifiers:
CID:14392981

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Chemical structure information

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

InChI:
InChI=1S/C9H16O7/c1-13-6-4(10)5(11)9(15-3)16-7(6)8(12)14-2/h4-7,9-11H,1-3H3/t4-,5-,6+,7+,9+/m1/s1

InChIKey:
VRQGSFPALWCJBE-RQYWWVFRSA-N

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

Functional groups:
CO, COC, COC(C)=O, CO[C@H](C)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: 1.757

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Chemical structure download