Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009689

Phytochemical name: delta-Hexalactone

Synonymous chemical names:
d-hexalactone

External chemical identifiers:
CID:CID_13204, ChEBI:CHEBI:172408, FDASRS:C8456O4551, SureChEMBL:SCHEMBL538695, MolPort-003-960-073

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Chemical structure information

SMILES:
CC1CCCC(=O)O1

InChI:
InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3

InChIKey:
RZTOWFMDBDPERY-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)O6

Functional groups:
COC(=O)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCO1

Scaffold Graph/Node level:
OC1CCCCO1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Delta valerolactones

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Lactones

NP-Likeness score: 2.39

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Chemical structure download