Dataset

Theobromine

This MassBank record with Accession MSBNK-Washington_State_Univ-BML82245 contains the MS mass spectrum of Theobromine with the InChIkey YAPQBXQYLJRXSA-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
SMILES	CN1C=NC2=C1C(=O)NC(=O)N2C
InChI Key	YAPQBXQYLJRXSA-UHFFFAOYSA-N
Molecular Formula	C7H8N4O2
Exact Mass	180.065 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML82245
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:26:16.030038
MetadataModified	2024-01-11T22:26:16.190255
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL1114	ChEMBL
C07480	KEGG Ligand
DB01412	DrugBank
37T	PDBe
532231	eMolecules
20191230	NMRShiftDB
MCULE-3914097400	Mcule
J3.874A	Nikkaji
SEDNAQ	CCDC
5429	PubChem
PD001655	ProbesDrugs
OBD445WZ5P	FDA SRS
LSM-5483	LINCS
15120610	PubChem: Thomson Pharma
Theobromine(3,7-Dimethylxanthine)	Selleck
PA451646	PharmGKB
SCHEMBL3184	SureChEMBL
CB7753381	ChemicalBook
28946	Rhea
HMDB0002825	Human Metabolome Database
2761	Brenda
8001	Brenda
28946	ChEBI
MTBLC28946	Metabolights
theobromine	DailyMed
ZINC000000002151	ZINC
2618	DrugCentral
DTXSID9026132	EPA CompTox Dashboard
HY-N0138	MedChemExpress
THEOBROMINE	clinicaltrials
THEOBROMINE	rxnorm
THEOBROMINE	DailyMed
50014260	BindingDB
The data in this table is sourced from UniChem at EBI.