Summary

IMPPAT Phytochemical identifier: IMPHY004507

Phytochemical name: 12-Methyl-13-tridecanolide

Synonymous chemical names:
12-methyl-13-tridecanolide, 12-methyl-omega-tridecanolide

External chemical identifiers:
CID:534607, SureChEMBL:SCHEMBL547347

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Chemical structure information

SMILES:
CC1CCCCCCCCCCC(=O)OC1

InChI:
InChI=1S/C14H26O2/c1-13-10-8-6-4-2-3-5-7-9-11-14(15)16-12-13/h13H,2-12H2,1H3

InChIKey:
NFNWPPOMMYDNFQ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCC=O)OC%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: 1.02

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Chemical structure download