Dataset

Soyasaponin Bb

This MassBank record with Accession MSBNK-RIKEN-PR304317 contains the MS2 mass spectrum of Soyasaponin Bb with the InChIkey PTDAHAWQAGSZDD-IOVCITQVSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
SMILES C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)C[C@@H](O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]1O
InChI Key PTDAHAWQAGSZDD-IOVCITQVSA-N
Molecular Formula C48H78O18
Exact Mass 943.134 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR304317
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:53:15.504449
MetadataModified 2025-02-09T18:29:06.173200
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CB5345670 ChemicalBook
ZINC000238809332 ZINC
7701 Brenda
MTBLC9211 Metabolights
SCHEMBL397064 SureChEMBL
122097 PubChem
60078025 NMRShiftDB
16153197 PubChem: Thomson Pharma
51330-27-9 ACToR
PD080516 ProbesDrugs
9211 ChEBI
C08983 KEGG Ligand
CHEMBL511016 ChEMBL
J21.686K Nikkaji
HMDB0034649 Human Metabolome Database
HY-N0310 MedChemExpress
The data in this table is sourced from UniChem at EBI.