Dataset

3-Glu-28-Glu-Bayogenin (NMR)

This MassBank record with Accession MSBNK-BS-BS001144 contains the MS2 mass spectrum of 3-Glu-28-Glu-Bayogenin (NMR) with the InChIkey ZUILGDNVKPMVIA-YRTOFAGUSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C42H68O15/c1-37(2)11-13-42(36(53)57-35-32(52)30(50)28(48)24(18-44)55-35)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)56-34-31(51)29(49)27(47)23(17-43)54-34/h7,21-35,43-52H,8-19H2,1-6H3/t21-,22-,23+,24+,25?,26?,27+,28+,29-,30-,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/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]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)CO)O
InChI Key ZUILGDNVKPMVIA-YRTOFAGUSA-N
Molecular Formula C42H68O15
Exact Mass 812.456 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-BS001144
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:02.225765
MetadataModified 2024-01-11T12:33:02.407073
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
134785551 PubChem
The data in this table is sourced from UniChem at EBI.