Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003955

Phytochemical name: Gamma-undecalactone

Synonymous chemical names:
γ-undecalactone

External chemical identifiers:
CID:CID_7714, ChEMBL:CHEMBL195827, ChEBI:CHEBI:89362, FDASRS:QB1T0AG2YL, SureChEMBL:SCHEMBL113498, MolPort-001-783-108

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Chemical structure information

SMILES:
CCCCCCCC1CCC(=O)O1

InChI:
InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3

InChIKey:
PHXATPHONSXBIL-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCC=O)O5

Functional groups:
COC(=O)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCO1

Scaffold Graph/Node level:
OC1CCCO1

Scaffold Graph level:
CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Lactones

NP-Likeness score: 1.791

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Chemical structure download