Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001313

Phytochemical name: gamma-Butyrolactone

Synonymous chemical names:
gamma-Butyrolactone, γ-butyrolactone, gamma-butyrolactone, butyrolactone, gamma

External chemical identifiers:
CID:CID_7302, ChEMBL:CHEMBL95681, ChEBI:CHEBI:42639, ZINC:ZINC000004658567, FDASRS:OL659KIY4X, SureChEMBL:SCHEMBL13481

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Chemical structure information

SMILES:
O=C1CCCO1

InChI:
InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2

InChIKey:
YEJRWHAVMIAJKC-UHFFFAOYSA-N

DeepSMILES:
O=CCCCO5

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: 1.676

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Chemical structure download