Dataset

Mangostin

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81667 contains the MS mass spectrum of Mangostin with the InChIkey GNRIZKKCNOBBMO-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
SMILES	CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)O)OC)CC=C(C)C)O)C
InChI Key	GNRIZKKCNOBBMO-UHFFFAOYSA-N
Molecular Formula	C24H26O6
Exact Mass	410.173 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-BML81667
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:27:01.175396
MetadataModified	2024-01-11T22:27:01.342515
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
14904210	PubChem: Thomson Pharma
U6RIV93RU1	FDA SRS
PD000768	ProbesDrugs
60025318	NMRShiftDB
6147-11-1	ACToR
SCHEMBL354735	SureChEMBL
67547	ChEBI
J8.348H	Nikkaji
5281650	PubChem
MKS	PDBe
HY-N0328	MedChemExpress
WAFVAC	CCDC
CB01040698	ChemicalBook
50214969	BindingDB
MCULE-1080742368	Mcule
DTXSID00210420	EPA CompTox Dashboard
ZINC000005430812	ZINC
MTBLC67547	Metabolights
213713	Brenda
220839	Brenda
HMDB0035796	Human Metabolome Database
CB0739500	ChemicalBook
10096	Brenda
730801	eMolecules
CHEMBL323197	ChEMBL
C10080	KEGG Ligand
The data in this table is sourced from UniChem at EBI.