Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015022

Phytochemical name: Nonalactone

Synonymous chemical names:
nonalactone

External chemical identifiers:
CID:CID_138644, ZINC:ZINC000005133751, SureChEMBL:SCHEMBL1532496

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Chemical structure information

SMILES:
O=C1CCCCCCCCO1

InChI:
InChI=1S/C9H16O2/c10-9-7-5-3-1-2-4-6-8-11-9/h1-8H2

InChIKey:
FTXUQEKXCJSWMO-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCCCCCO%10

Functional groups:
COC(=O)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCCCCCO1

Scaffold Graph/Node level:
OC1CCCCCCCCO1

Scaffold Graph level:
CC1CCCCCCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Lactones

NP-Likeness score: 0.737

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Chemical structure download