Summary

IMPPAT Phytochemical identifier: IMPHY012083

Phytochemical name: gamma-Heptalactone

Synonymous chemical names:
gamma-heptalactone, heptalactone,gamma

External chemical identifiers:
CID:7742, ChEMBL:CHEMBL365316, ChEBI:89744, FDASRS:U4XIN3U7DH, SureChEMBL:SCHEMBL891524, MolPort-001-781-618

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Chemical structure information

SMILES:
CCCC1CCC(=O)O1

InChI:
InChI=1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3

InChIKey:
VLSVVMPLPMNWBH-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC=O)O5

Functional groups:
COC(C)=O

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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: 2.211

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Chemical structure download