Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001612

Phytochemical name: Oxacycloheptadecan-2-one

Synonymous chemical names:
oxacycloheptadecan-2-one, 16-hexadecanolide

External chemical identifiers:
CID:CID_7984, ChEMBL:CHEMBL3189021, ZINC:ZINC000003875762, FDASRS:64E2HO00C7, SureChEMBL:SCHEMBL111372

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Chemical structure information

SMILES:
O=C1CCCCCCCCCCCCCCCO1

InChI:
InChI=1S/C16H30O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1-15H2

InChIKey:
LOKPJYNMYCVCRM-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCCCCCCCCCCCCO%17

Functional groups:
COC(=O)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCCCCCCCCCCCCO1

Scaffold Graph/Node level:
OC1CCCCCCCCCCCCCCCO1

Scaffold Graph level:
CC1CCCCCCCCCCCCCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Macrolides and analogues

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Lactones

NP-Likeness score: 0.45

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Chemical structure download