Dataset

rosmarinic acid.noesy

InChI	InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
SMILES	O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@H](CC1=CC=C(O)C(O)=C1)C(=O)O
InChI Key	DOUMFZQKYFQNTF-WUTVXBCWSA-N
Molecular Formula	C18H16O8
Exact Mass	360.300 g/mol

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p38.s230.d1329
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1329
Version
Author	Ying Ying Gao, Hans‐Ullrich Siehl, Heike Petzold, Dieter Sicker, Klaus‐Peter Zeller, Stefan Berger
Maintainer
Language	english
MetadataCreated	2024-04-22T15:46:19.998664
MetadataModified	2024-09-23T09:29:20.882576
MetadataPublished	2023-12-21 16:00:27

Field	Value
Measurement Technique	n
Measurement Variables	NMR solvent : DMSO acquisition nucleus : ['1H', '1H'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006 Temperature : 298 K magnetic field strength : 16.44413958677142 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : noesygpph Spectral Width : [11.9820129632284, 12.0021508001414] number of data points : 5 points relaxation time measurement : 1 seconds

Data-Source Molecule ID	Data-Source
537-15-5	ACToR
20283-92-5	ACToR
14803405	PubChem: Thomson Pharma
PD020694	ProbesDrugs
DB16865	DrugBank
ROA	PDBe
5281792	PubChem
16087682	PubChem: Thomson Pharma
MQE6XG29YI	FDA SRS
25692171	eMolecules
801283	eMolecules
45884	Brenda
HMDB0003572	Human Metabolome Database
DTXSID20896987	EPA CompTox Dashboard
CB0767565	ChemicalBook
ZINC000000899870	ZINC
MTBLC50371	Metabolights
147139	Brenda
2035	Brenda
SCHEMBL1650675	SureChEMBL
C01850	KEGG Ligand
50371	ChEBI
12012941	PubChem: Drugs of the Future
CHEMBL324842	ChEMBL
J15.542J	Nikkaji
HY-N0529	MedChemExpress
LSM-42907	LINCS
J2.238.222E	Nikkaji
20252986	NMRShiftDB
50133496	BindingDB
MCULE-4098643324	Mcule
The data in this table is sourced from UniChem at EBI.