Dataset

Soyasaponin Bb

This MassBank record with Accession MSBNK-RIKEN-PR308357 contains the MS2 mass spectrum of Soyasaponin Bb with the InChIkey PTDAHAWQAGSZDD-UHFFFAOYSA-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)
SMILES CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O
InChI Key PTDAHAWQAGSZDD-UHFFFAOYSA-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-PR308357
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:43:09.424683
MetadataModified 2024-01-11T20:43:09.583769
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
5087640 PubChem
60076194 NMRShiftDB
PD118805 ProbesDrugs
SCHEMBL14708557 SureChEMBL
The data in this table is sourced from UniChem at EBI.