Dataset

heteronuclear multiple bond coherence (HMBC)

Chemical Info

InChI	InChI=1S/C12H12O5/c1-7(13)11-5-4-10(16-8(2)14)6-12(11)17-9(3)15/h4-6H,1-3H3
SMILES	CC(=O)Oc1ccc(c(c1)OC(=O)C)C(=O)C
InChI Key	FKSHOQTWUWCWTG-UHFFFAOYSA-N
Exact Mass	236.221 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.14272/FKSHOQTWUWCWTG-UHFFFAOYSA-N/CHMO0000601
License URL
Source	https://www.chemotion-repository.net/inchikey/FKSHOQTWUWCWTG-UHFFFAOYSA-N/CHMO0000601
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:12:29.303598
MetadataModified	2024-09-16T13:42:50.420054
MetadataPublished

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	temperature : 300.0 K PULPROG : hmbcgpndqf number of scans : 8 scans title : SG-V4093(5-15) date : 20240127 starting time : 0.54 h instrument : spect label : SG-3501 id : 292111 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
J821.621E	Nikkaji
DTXSID70408534	EPA CompTox Dashboard
5122453	PubChem
SCHEMBL11386187	SureChEMBL
The data in this table is sourced from UniChem at EBI.