Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012391

Phytochemical name: DL-Pantolactone

Synonymous chemical names:
pantolactone

External chemical identifiers:
CID:CID_989, ChEMBL:CHEMBL4066633, FDASRS:IID733HD2M, SureChEMBL:SCHEMBL152955

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Chemical structure information

SMILES:
OC1C(=O)OCC1(C)C

InChI:
InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3

InChIKey:
SERHXTVXHNVDKA-UHFFFAOYSA-N

DeepSMILES:
OCC=O)OCC5C)C

Functional groups:
CO, COC(=O)C

Link to spectral information:
MSBNK-RIKEN_NPDepo-NGA03336, MSBNK-RIKEN_NPDepo-NGA03335, MSBNK-RIKEN_NPDepo-NGA03333, MSBNK-RIKEN_NPDepo-NGA03334

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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-Likeness score: 2.375

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Chemical structure download