Summary

IMPPAT Phytochemical identifier: IMPHY002701

Phytochemical name: 4,6-O-Benzylidene-D-glucose

Synonymous chemical names:
4,6-benzylidene-d-glucose

External chemical identifiers:
CID:147362, SureChEMBL:SCHEMBL595834, MolPort-023-222-035

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Chemical structure information

SMILES:
O=C[C@@H]([C@H]([C@@H]1OC(OC[C@H]1O)c1ccccc1)O)O

InChI:
InChI=1S/C13H16O6/c14-6-9(15)11(17)12-10(16)7-18-13(19-12)8-4-2-1-3-5-8/h1-6,9-13,15-17H,7H2/t9-,10+,11+,12+,13?/m0/s1

InChIKey:
XTVRQMKOKFFGDZ-ZLUZDFLPSA-N

DeepSMILES:
O=C[C@@H][C@H][C@@H]OCOC[C@H]6O))))cccccc6)))))))))O))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: Shikimates and Phenylpropanoids

NP-Likeness score: 1.466

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Chemical structure download