Dataset

3-(Rha(1-2)Glu(1-2)Glu-28-Glu Hederagenin (NMR)

This MassBank record with Accession MSBNK-BS-BS001147 contains the MS2 mass spectrum of 3-(Rha(1-2)Glu(1-2)Glu-28-Glu Hederagenin (NMR) with the InChIkey RJAYNHZZCRJAEA-BUZSGSMCSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C54H88O23/c1-23-32(59)36(63)40(67)44(70-23)75-43-39(66)35(62)28(21-57)73-47(43)76-42-38(65)34(61)27(20-56)72-46(42)74-31-11-12-50(4)29(51(31,5)22-58)10-13-53(7)30(50)9-8-24-25-18-49(2,3)14-16-54(25,17-15-52(24,53)6)48(69)77-45-41(68)37(64)33(60)26(19-55)71-45/h8,23,25-47,55-68H,9-22H2,1-7H3/t23-,25-,26+,27+,28+,29?,30?,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,50-,51-,52+,53+,54-/m0/s1
SMILES C1[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[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O[C@@H]9O[C@H]([C@@H]([C@H]([C@H]9O)O)O)C)O)O)CO)O)O)CO
InChI Key RJAYNHZZCRJAEA-BUZSGSMCSA-N
Molecular Formula C54H88O23
Exact Mass 1104.572 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-BS001147
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:36:41.438977
MetadataModified 2024-01-11T12:36:41.634368
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
134763947 PubChem
The data in this table is sourced from UniChem at EBI.