Dataset

3-Ara-28-Glu Hederagenin (NMR)

This MassBank record with Accession MSBNK-BS-BS001153 contains the MS mass spectrum of 3-Ara-28-Glu Hederagenin (NMR) with the InChIkey UCVNVSOIAFGLPL-FBTWDWMFSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C41H66O13/c1-36(2)13-15-41(35(50)54-34-32(49)30(47)29(46)24(18-42)52-34)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(53-33-31(48)28(45)23(44)19-51-33)38(4,20-43)25(37)9-12-40(26,39)6/h7,22-34,42-49H,8-20H2,1-6H3/t22-,23-,24+,25?,26?,27-,28-,29+,30-,31+,32+,33-,34-,37-,38-,39+,40+,41-/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]7OC[C@@H]([C@@H]([C@H]7O)O)O
InChI Key UCVNVSOIAFGLPL-FBTWDWMFSA-N
Molecular Formula C41H66O13
Exact Mass 766.450 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-BS001153
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:38:48.169200
MetadataModified 2024-01-11T12:38:48.316938
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
134769728 PubChem
The data in this table is sourced from UniChem at EBI.