Dataset

infrared absorption spectroscopy (IR)

Chemical Info

InChI	InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12?,13-,14-,15?,16+/m0/s1
SMILES	CC(=O)OCC1O[C@@H](OC(=O)C)C([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI Key	LPTITAGPBXDDGR-BEBHXBEKSA-N
Molecular Formula	C16H22O11
Exact Mass	390.339 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/LPTITAGPBXDDGR-BEBHXBEKSA-N/IR
License URL
Source	https://www.chemotion-repository.net/inchikey/LPTITAGPBXDDGR-BEBHXBEKSA-N/IR
Version
Author	Yu-Chieh Huang
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T01:24:14.767063
MetadataModified	2024-09-07T15:33:20.572784
MetadataPublished	2019-06-27

Field	Value
Measurement Technique	infrared absorption spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
53487899	PubChem
SCHEMBL2629591	SureChEMBL
The data in this table is sourced from UniChem at EBI.