Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000734

Phytochemical name: gamma-Decalactone

Synonymous chemical names:
Decalactone,gamma-, γ-decalactone, gamma-Decalactone, a-decalactone, Decalactone gamma,, gamma-decalactone

External chemical identifiers:
CID:CID_12813, ChEMBL:CHEMBL365740, ChEBI:CHEBI:145740, FDASRS:7HLS05KP9O, SureChEMBL:SCHEMBL113200, MolPort-001-769-697

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Chemical structure information

SMILES:
CCCCCCC1CCC(=O)O1

InChI:
InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3

InChIKey:
IFYYFLINQYPWGJ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCC=O)O5

Functional groups:
COC(=O)C

Link to spectral information:
MSBNK-Fiocruz-FIO00041, MSBNK-Fiocruz-FIO00040

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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: 1.94

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Chemical structure download