Dataset

(-)-Epigallocatechin gallate 400 MHz in DMSOd6 NMR data.

NMR data of (-)-epigallocatechin gallate in DMSOd6. The dataset contains 1D 1H 13C as well as 2D COSY, HSQC, HMBC, all acquired at 400 MHz (Jeol 400 MHz spectrometer with Royal Probe) (2019-10-06)

https://doi.org/10.7910/DVN/7EGH5T, Harvard Dataverse, V1

Chemical Info

InChI	InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
SMILES	O=C(O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1
InChI Key	WMBWREPUVVBILR-WIYYLYMNSA-N
Molecular Formula	C22H18O11
Exact Mass	458.400 g/mol

Data and Resources

(-)-Epigallocatechin gallate 400 MHz in DMSOd6...HTML
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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p33.s206.d1039
License URL	https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source	https://nmrxiv.org/D1039
Version
Author	Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language	english
MetadataCreated	2024-05-15T09:45:32.910115
MetadataModified	2025-02-03T16:39:13.617587
MetadataPublished	2023-12-21 14:26:13

Field	Value
No additional information available for this Dataset.

Data-Source Molecule ID	Data-Source
CHEMBL297453	ChEMBL
C09731	KEGG Ligand
12014693	PubChem: Drugs of the Future
KDH	PDBe
SAM001247031	NIH Clinical Collection
4806	ChEBI
LMPK12030005	LipidMaps
DTXSID1029889	EPA CompTox Dashboard
HY-13653	MedChemExpress
EPIGALLOCATECHIN GALLATE	rxnorm
7002	Guide to Pharmacology
50070942	BindingDB
J134.058A	Nikkaji
MCULE-3341525983	Mcule
FONGAT	CCDC
257141	Brenda
9591	Brenda
217248	Brenda
65064	PubChem
60021287	NMRShiftDB
PD002148	ProbesDrugs
259882	Brenda
BQM438CTEL	FDA SRS
14906885	PubChem: Thomson Pharma
989-51-5	ACToR
863-65-0	ACToR
(-)-Epigallocatechin-gallate	Selleck
14882390	PubChem: Thomson Pharma
LSM-5661	LINCS
515572	eMolecules
MCULE-7760530136	Mcule
SCHEMBL35258	SureChEMBL
ZINC000003870412	ZINC
CB2227188	ChemicalBook
DB12116	DrugBank
HMDB0003153	Human Metabolome Database
166004	Brenda
2607	Brenda
54407	Brenda
1889	Brenda
67731	Brenda
6836	Brenda
135272	Brenda
1234	Brenda
108981	Brenda
144225	Brenda
2518	Brenda
3428	Brenda
MTBLC4806	Metabolights
The data in this table is sourced from UniChem at EBI.