Dataset

Theobromine

This MassBank record with Accession MSBNK-Eawag-EQ01151805 contains the MS2 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

TheobromineHTML
Explore
- More information
- Go to resource

Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01151805
Version
Author
Maintainer
Language
MetadataCreated	2025-02-09T10:11:47.713757
MetadataModified	2025-02-09T10:11:47.932551
MetadataPublished	2024-05-08
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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