Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

InChI	InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
SMILES	OC(=O)CC(=O)O
InChI Key	OFOBLEOULBTSOW-UHFFFAOYSA-N
Molecular Formula	C3H4O4
Exact Mass	104.061 g/mol

Data and Resources

• 13C nuclear magnetic resonance spectroscopy (13C NMR)HTML
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• 13c-nuclear-magneti...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/OFOBLEOULBTSOW-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/OFOBLEOULBTSOW-UHFFFAOYSA-N/CHMO0000595
Version
Author	Peter Bäuerle
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2025-12-11
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Date : 2025-11-29 Start time : 04:39:09 UTC Creator : Sylvia Vanderheiden-Schroen Label : ComP-23368 ID : 355985 Solvent : DMSO Temperature : 298.001085064121 K K Puls programme : zgpg30 Number of scans : 1024 Instrument : Avance NEO 400 Name : TopSpin

Data-Source Molecule ID	Data-Source
DB02175	drugbank
CHEBI:30794	chebi
LMFA01170041	lipidmaps
MLA	rcsb_pdb
CHEMBL7942	chembl
336	surechembl
66611	surechembl
23511544	pubchem
867	pubchem
9KX7ZMG0MK	fdasrs
PD008159	probes_and_drugs
MALNAC	CCDC
101788	brenda
10708	brenda
107128	brenda
165664	brenda
180753	brenda
184505	brenda
392	brenda
HMDB0000691	hmdb
26789	bindingdb
50257788	bindingdb
50257789	bindingdb
50285692	bindingdb
50285694	bindingdb
50409736	bindingdb
50409737	bindingdb
50416211	bindingdb
50416214	bindingdb
50416217	bindingdb
50416236	bindingdb
50416273	bindingdb
50905517	bindingdb
51046793	bindingdb
51046829	bindingdb
51046844	bindingdb
The data in this table is sourced from UniChem at EBI.