Summary

IMPPAT Phytochemical identifier: IMPHY010423

Phytochemical name: Sinapaldehyde glucoside

Synonymous chemical names:
sinapaldehyde glucoside

External chemical identifiers:
CID:25244544

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Chemical structure information

SMILES:
O=C/C=C/c1cc(OC)c(c(c1)OC)OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C17H22O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-7,12-15,17,19-22H,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17?/m1/s1

InChIKey:
OYTCTPHTVUEGCL-RBKUQZRRSA-N

DeepSMILES:
O=C/C=C/cccOC))ccc6)OC)))OCO[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
CO, c/C=C/C=O, cOC, cOC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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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: Shikimates and Phenylpropanoids

NP-Likeness score: 1.86

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Chemical structure download