Summary

IMPPAT Phytochemical identifier: IMPHY015229

Phytochemical name: 2,4-Benzylidene-d-glucose

Synonymous chemical names:
2,4-benzylidene-d-glucose

External chemical identifiers:
CID:570480

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Chemical structure information

SMILES:
OCC(C1OC(OC(C1O)C=O)c1ccccc1)O

InChI:
InChI=1S/C13H16O6/c14-6-9(16)12-11(17)10(7-15)18-13(19-12)8-4-2-1-3-5-8/h1-5,7,9-14,16-17H,6H2

InChIKey:
ROWVONBICVFYHB-UHFFFAOYSA-N

DeepSMILES:
OCCCOCOCC6O))C=O))))cccccc6)))))))))O

Functional groups:
CC=O, CO, cC(OC)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2OCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(C2OCCCO2)CC1

Scaffold Graph level:
C1CCC(C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dioxanes

ClassyFire Subclass: 1,3-dioxanes

NP Classifier Biosynthetic pathway: Polyketides, Shikimates and Phenylpropanoids

NP-Likeness score: 1.499

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Chemical structure download