Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

Chemical Info

InChI	InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
SMILES	OC(=O)CC(CC(=O)O)(C)C
InChI Key	DUHQIGLHYXLKAE-UHFFFAOYSA-N
Molecular Formula	C7H12O4
Exact Mass	160.168 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/DUHQIGLHYXLKAE-UHFFFAOYSA-N/CHMO0001146
License URL
Source	https://www.chemotion-repository.net/inchikey/DUHQIGLHYXLKAE-UHFFFAOYSA-N/CHMO0001146
Version
Author	Grace Hunt
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:28:37.350948
MetadataModified	2024-09-08T04:28:37.350953
MetadataPublished	2024-08-09

Field	Value
Measurement Technique	1H–13C heteronuclear single quantum coherence
Measurement Variables

Data-Source Molecule ID	Data-Source
DMGLUT	CCDC
31025	Brenda
ZINC000000388609	ZINC
DTXSID9063617	EPA CompTox Dashboard
LMFA01170086	LipidMaps
HY-W008097	MedChemExpress
HMDB0002441	Human Metabolome Database
MTBLC68502	Metabolights
CB6413567	ChemicalBook
104723	Brenda
PD124006	ProbesDrugs
TF8F62R475	FDA SRS
68502	ChEBI
20473996	PubChem
20984	PubChem
15171013	PubChem: Thomson Pharma
4839-46-7	ACToR
J135.759J	Nikkaji
MCULE-3688310273	Mcule
SCHEMBL48109	SureChEMBL
CHEMBL1605317	ChEMBL
504986	eMolecules
The data in this table is sourced from UniChem at EBI.