Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3
SMILES	CC(=O)c1c(O)cccc1O
InChI Key	YPTJKHVBDCRKNF-UHFFFAOYSA-N
Exact Mass	152.147 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/YPTJKHVBDCRKNF-UHFFFAOYSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/YPTJKHVBDCRKNF-UHFFFAOYSA-N/CHMO0000593
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:01:31.703871
MetadataModified	2024-09-23T09:20:26.958102
MetadataPublished	2023-12-01

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	temperature : 300.0 K PULPROG : zg30 number of scans : 16 scans title : CCP-3674 date : 20231128 starting time : 19.01 h instrument : spect label : CCP-3504 id : 285904 Solvent : DMSO

Data-Source Molecule ID	Data-Source
CHEMBL454739	ChEMBL
173644	ChEBI
9EQ	PDBe
HY-Y0106	MedChemExpress
DTXSID00220185	EPA CompTox Dashboard
50249071	BindingDB
J141.629D	Nikkaji
WAKHEW	CCDC
ZINC000000157768	ZINC
HMDB0029660	Human Metabolome Database
71295	Brenda
CB9707858	ChemicalBook
88BO51G3Y2	FDA SRS
699-83-2	ACToR
15120176	PubChem: Thomson Pharma
SCHEMBL105807	SureChEMBL
PD158440	ProbesDrugs
20209859	NMRShiftDB
69687	PubChem
MCULE-4595729640	Mcule
476215	eMolecules
The data in this table is sourced from UniChem at EBI.