Summary

IMPPAT Phytochemical identifier: IMPHY016838

Phytochemical name: Riesling acetal

Synonymous chemical names:
riesling acetal

External chemical identifiers:
CID:57473083, ChEBI:156167

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Chemical structure information

SMILES:
OC1C=C(C)C2(C(C1)(C)C)CCC(O2)(C)O

InChI:
InChI=1S/C13H22O3/c1-9-7-10(14)8-11(2,3)13(9)6-5-12(4,15)16-13/h7,10,14-15H,5-6,8H2,1-4H3

InChIKey:
SJZGKFZUNCXEEW-UHFFFAOYSA-N

DeepSMILES:
OCC=CC)CCC6)C)C))CCCO5)C)O

Functional groups:
CC=C(C)C, CO, COC(C)(C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2(CCC1)CCCO2

Scaffold Graph/Node level:
C1CCC2(CC1)CCCO2

Scaffold Graph level:
C1CCC2(CC1)CCCC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydrofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids(ε-), Megastigmanes

NP-Likeness score: 2.392

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Chemical structure download