Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)\n\n

InChI	InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2
SMILES	SCC(C(CS)O)O
InChI Key	VHJLVAABSRFDPM-UHFFFAOYSA-N
Molecular Formula	C4H10O2S2
Exact Mass	154.251 g/mol

Data and Resources

Field	Value
DOI	10.14272/VHJLVAABSRFDPM-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/VHJLVAABSRFDPM-UHFFFAOYSA-N/CHMO0000595
Version
Author	Sylvia Vanderheiden-Schroen
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2025-01-29T10:19:43.369412
MetadataModified	2025-01-29T16:12:50.581511
MetadataPublished	2024-11-08

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : SVS-CC06013 Date : 20240305 Start time : 13.09 h Instrument : spect Label : SVS-2872 ID : 298065 Solvent : D2O

Data-Source Molecule ID	Data-Source
19001	PubChem
PD040449	ProbesDrugs
256603	Brenda
16935602	PubChem: Thomson Pharma
7634-42-6	ACToR
214119-27-4	ACToR
6892-68-8	ACToR
16096-97-2	ACToR
3483-12-3	ACToR
20097221	NMRShiftDB
HMDB0251493	Human Metabolome Database
SCHEMBL87345	SureChEMBL
J307.897C	Nikkaji
MCULE-7432075835	Mcule
LSM-36870	LINCS
MTBLC18320	Metabolights
18320	Rhea
CB6342919	ChemicalBook
90419	Brenda
6514	Brenda
DTXSID80859811	EPA CompTox Dashboard
18320	ChEBI
25189	ChEBI
CHEMBL47903	ChEMBL
884566	eMolecules
The data in this table is sourced from UniChem at EBI.