Summary

IMPPAT Phytochemical identifier: IMPHY001546

Phytochemical name: Oxacyclotetradecan-2-one

Synonymous chemical names:
13-tridecanolide, tridecanolide

External chemical identifiers:
CID:15596, ZINC:ZINC000004023310, FDASRS:Y9JR19NHXS, SureChEMBL:SCHEMBL546665, MolPort-001-917-573

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Chemical structure information

SMILES:
O=C1CCCCCCCCCCCCO1

InChI:
InChI=1S/C13H24O2/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-15-13/h1-12H2

InChIKey:
IUDIJIVSWGWJNV-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCCCCCCCCCO%14

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCCCCCCCCCO1

Scaffold Graph/Node level:
OC1CCCCCCCCCCCCO1

Scaffold Graph level:
CC1CCCCCCCCCCCCC1

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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: 0.54

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Chemical structure download