Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
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

Metadata Information

Field Value
DOI 10.14272/OFOBLEOULBTSOW-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/OFOBLEOULBTSOW-UHFFFAOYSA-N/CHMO0000593
Version
Author Peter Bäuerle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-12-11
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
date : 2025-11-28

starting time : 13:00:09 UTC

creator : Sylvia Vanderheiden-Schroen

label : ComP-23368

id : 355985

Solvent : DMSO

temperature : 297.997372208392 K

PULPROG : zg30

number of scans : 16 scans

instrument : Avance NEO 400

Name : TopSpin

Data-Source Molecule ID Data-Source
MCULE-5893043131 Mcule
10005915 NMRShiftDB
SCHEMBL336 SureChEMBL
10708 Brenda
107128 Brenda
392 Brenda
HMDB0000691 Human Metabolome Database
CB9709256 ChemicalBook
ZINC000000895212 ZINC
101788 Brenda
MTBLC30794 Metabolights
867 PubChem
23511544 PubChem
PD008159 ProbesDrugs
9KX7ZMG0MK FDA SRS
15170483 PubChem: Thomson Pharma
183133-72-4 ACToR
141-82-2 ACToR
494228 eMolecules
J2.541K Nikkaji
LMFA01170041 LipidMaps
14673 BindingDB
MALNAC CCDC
DTXSID7021659 EPA CompTox Dashboard
C04025 KEGG Ligand
C00383 KEGG Ligand
DB02175 DrugBank
CHEMBL7942 ChEMBL
30794 ChEBI
MLA PDBe
C02028 KEGG Ligand
The data in this table is sourced from UniChem at EBI.