Summary

IMPPAT Phytochemical identifier: IMPHY009933

Phytochemical name: Spiro-ether

Synonymous chemical names:
chamomilla ester i and ii (spiroethers)

External chemical identifiers:
CID:91753435

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Chemical structure information

SMILES:
CC#CC#CCC1C=CC2(O1)CCCO2

InChI:
InChI=1S/C13H14O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h8,10,12H,6-7,9,11H2,1H3

InChIKey:
NJLYCNZOTQCQMC-UHFFFAOYSA-N

DeepSMILES:
CC#CC#CCCC=CCO5)CCCO5

Functional groups:
CC#CC#CC, COC1(C)C=CCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2(CCCO2)OC1

Scaffold Graph/Node level:
C1COC2(C1)CCCO2

Scaffold Graph level:
C1CCC2(C1)CCCC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Ethers

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 2.619

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Chemical structure download