Summary

IMPPAT Phytochemical identifier: IMPHY016897

Phytochemical name: 2H-Pyran-2-one, tetrahydro-6-tridecyl-

Synonymous chemical names:
δ-octadecalactone

External chemical identifiers:
CID:518573, FDASRS:ILR1UO4M14, SureChEMBL:SCHEMBL1254547

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Chemical structure information

SMILES:
CCCCCCCCCCCCCC1CCCC(=O)O1

InChI:
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(19)20-17/h17H,2-16H2,1H3

InChIKey:
VVLRVPJYFLFSQG-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCC=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: 1.118

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Chemical structure download