Dataset

Vitexin-2-rhamnoside

This MassBank record with Accession MSBNK-Washington_State_Univ-BML01753 contains the MS2 mass spectrum of Vitexin-2-rhamnoside with the InChIkey LYGPBZVKGHHTIE-HUBYJIGHSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1
SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
InChI Key LYGPBZVKGHHTIE-HUBYJIGHSA-N
Molecular Formula C27H30O14
Exact Mass 578.164 g/mol

Data and Resources

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-BML01753
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:26:14.688636
MetadataModified 2024-01-11T22:26:14.845750
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1685070 ChEMBL
32298 ChEBI
C12628 KEGG Ligand
520778 eMolecules
LMPK12110213 LipidMaps
DTXSID20215119 EPA CompTox Dashboard
MCULE-4369219700 Mcule
ZINC000004654801 ZINC
HY-N0534 MedChemExpress
UD7Y63I5X5 FDA SRS
MTBLC32298 Metabolights
SCHEMBL1954688 SureChEMBL
J533.636H Nikkaji
5282151 PubChem
60022763 NMRShiftDB
PD087330 ProbesDrugs
The data in this table is sourced from UniChem at EBI.