Dataset

492-62-6.hmbc

492-62-6

InChI	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2
SMILES	OCC1OC(O)C(O)C(O)C1O
InChI Key	WQZGKKKJIJFFOK-UHFFFAOYSA-N
Molecular Formula	C6H12O6
Exact Mass	180.160 g/mol

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p10.s58.d253
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D253
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:39:16.755917
MetadataModified	2024-09-23T09:34:57.525516
MetadataPublished	2022-10-28 13:30:58

Field	Value
Measurement Technique	heteronuclear multiple bond coherence
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm TBI 1H/31P/D-BB Z-GRD Z8704/0003 Temperature : 298 K magnetic field strength : 14.096654402599738 Tesla number of scans : 32 scans nuclear magnetic resonance pulse sequence : hmbcgplpndqf Spectral Width : [10.0126418857219, 150] number of data points : [1024, 256] points relaxation time measurement : 1.5 seconds

Data-Source Molecule ID	Data-Source
C00738	KEGG Ligand
901748	eMolecules
167473	ChEBI
172499	Brenda
SCHEMBL20094856	SureChEMBL
20942	Brenda
16531	Brenda
17663	Brenda
44225	Brenda
169985	Brenda
PD055411	ProbesDrugs
80004717	NMRShiftDB
SCHEMBL34307	SureChEMBL
492-61-5	ACToR
579-36-2	ACToR
59-23-4	ACToR
26566-61-0	ACToR
39392-62-6	ACToR
2280-44-6	ACToR
50-99-7	ACToR
26655-34-5	ACToR
3458-28-4	ACToR
10030-80-5	ACToR
39392-65-9	ACToR
10257-28-0	ACToR
14772730	PubChem: Thomson Pharma
206	PubChem
J1.257.525D	Nikkaji
MCULE-3577973754	Mcule
ADGALA	CCDC
HMDB0250761	Human Metabolome Database
The data in this table is sourced from UniChem at EBI.