Summary

IMPPAT Phytochemical identifier: IMPHY012164

Phytochemical name: delta-Nonalactone

Synonymous chemical names:
δ-nonalactone

External chemical identifiers:
CID:18698, ChEBI:171747, FDASRS:DMB99B4WCF, SureChEMBL:SCHEMBL918003, MolPort-003-960-102

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Chemical structure information

SMILES:
CCCCC1CCCC(=O)O1

InChI:
InChI=1S/C9H16O2/c1-2-3-5-8-6-4-7-9(10)11-8/h8H,2-7H2,1H3

InChIKey:
PXRBWNLUQYZAAX-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCC=O)O6

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCO1

Scaffold Graph/Node level:
OC1CCCCO1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Delta valerolactones

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Lactones

NP-Likeness score: 1.761

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Chemical structure download