Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002599

Phytochemical name: gamma-Dodecalactone

Synonymous chemical names:
gamma dodecalactone, gamma-Dodecalactone, γ-dodecalactone, gamma-dodecalactone

External chemical identifiers:
CID:CID_16821, ChEMBL:CHEMBL195215, ChEBI:CHEBI:171837, FDASRS:YX9N4581LU, SureChEMBL:SCHEMBL111041, MolPort-003-925-080

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Chemical structure information

SMILES:
CCCCCCCCC1CCC(=O)O1

InChI:
InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3

InChIKey:
WGPCZPLRVAWXPW-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCC=O)O5

Functional groups:
COC(=O)C

Link to spectral information:
MSBNK-Fiocruz-FIO00054, MSBNK-Fiocruz-FIO00055, MSBNK-Fiocruz-FIO00056

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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: 1.663

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Chemical structure download