Dataset

Sennoside

This MassBank record with Accession MSBNK-Washington_State_Univ-BML01322 contains the MS2 mass spectrum of Sennoside with the InChIkey IPQVTOJGNYVQEO-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)
SMILES C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O
InChI Key IPQVTOJGNYVQEO-UHFFFAOYSA-N
Molecular Formula C42H38O20
Exact Mass 862.196 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-BML01322
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:27:08.370674
MetadataModified 2024-01-11T22:27:08.553814
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
1988948 eMolecules
70120226 NMRShiftDB
PD055541 ProbesDrugs
517-43-1 ACToR
CHEMBL54481 ChEMBL
85807-85-8 ACToR
CB3635317 ChemicalBook
SCHEMBL19235654 SureChEMBL
MCULE-4391474837 Mcule
DB11365 DrugBank
HMDB0258237 Human Metabolome Database
HY-N0365 MedChemExpress
5199 PubChem
The data in this table is sourced from UniChem at EBI.