Dataset

3-((3'-Malonyl)Xyl)-28-Glu Bayogenin (NMR)

This MassBank record with Accession MSBNK-BS-BS001198 contains the MS2 mass spectrum of 3-((3'-Malonyl)Xyl)-28-Glu Bayogenin (NMR) with the InChIkey GCLVKIXOISSSOM-HUSOEYKKSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C44H68O17/c1-39(2)11-13-44(38(56)61-37-32(54)31(53)30(52)25(18-45)58-37)14-12-42(5)21(22(44)16-39)7-8-27-40(3)17-23(47)35(41(4,20-46)26(40)9-10-43(27,42)6)60-36-33(55)34(24(48)19-57-36)59-29(51)15-28(49)50/h7,22-27,30-37,45-48,52-55H,8-20H2,1-6H3,(H,49,50)/t22-,23-,24+,25+,26?,27?,30+,31-,32+,33+,34-,35-,36-,37-,40-,41-,42+,43+,44-/m0/s1
SMILES [C@H]1([C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)CO)O[C@@H]7OC[C@H]([C@@H]([C@H]7O)OC(=O)CC(=O)O)O)O
InChI Key GCLVKIXOISSSOM-HUSOEYKKSA-N
Molecular Formula C44H68O17
Exact Mass 868.446 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-BS-BS001198
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:34:10.685934
MetadataModified 2024-01-11T12:34:10.854436
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
134731816 PubChem
The data in this table is sourced from UniChem at EBI.