Dataset

Myricitrin

This MassBank record with Accession MSBNK-Fiocruz-FIO00196 contains the MS2 mass spectrum of Myricitrin with the InChIkey DCYOADKBABEMIQ-OWMUPTOHSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
SMILES Oc(c4)cc(O1)c(c(O)4)C(=O)C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)=C1c(c2)cc(O)c(O)c(O)2
InChI Key DCYOADKBABEMIQ-OWMUPTOHSA-N
Molecular Formula C21H20O12
Exact Mass 464.095 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00196
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:39:10.673690
MetadataModified 2024-01-11T16:39:10.871616
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
12015664 PubChem: Drugs of the Future
CHEMBL522983 ChEMBL
C10108 KEGG Ligand
1935924 eMolecules
35876011 eMolecules
70082 ChEBI
5281673 PubChem
Myricitrin(Myricitrine) Selleck
5Z0ZO61WPJ FDA SRS
16649344 PubChem: Thomson Pharma
PD021617 ProbesDrugs
60022436 NMRShiftDB
J986E Nikkaji
SCHEMBL226022 SureChEMBL
94103 Brenda
CB3477294 ChemicalBook
MTBLC70082 Metabolights
LMPK12112436 LipidMaps
HY-N0152 MedChemExpress
234310 Brenda
ZINC000004098556 ZINC
MCULE-4761802327 Mcule
DTXSID40170771 EPA CompTox Dashboard
153266 BindingDB
The data in this table is sourced from UniChem at EBI.