Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002810

Phytochemical name: Oxacyclooctadecan-2-one

Synonymous chemical names:
heptadecanolide, 17-heptadecanolide

External chemical identifiers:
CID:CID_3639916, ZINC:ZINC000004023505, SureChEMBL:SCHEMBL3092681, MolPort-002-508-801

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Chemical structure information

SMILES:
O=C1CCCCCCCCCCCCCCCCO1

InChI:
InChI=1S/C17H32O2/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-17/h1-16H2

InChIKey:
FXQOOHFUXNQCKQ-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCCCCCCCCCCCCCO%18

Functional groups:
COC(=O)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCCCCCCCCCCCCCO1

Scaffold Graph/Node level:
OC1CCCCCCCCCCCCCCCCO1

Scaffold Graph level:
CC1CCCCCCCCCCCCCCCCC1

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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: 0.426

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Chemical structure download