Dataset

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

This MassBank record with Accession MSBNK-BS-BS001138 contains the MS2 mass spectrum of 3-Glu-(1-2)Ara-28-Glu Hederagenin (NMR) with the InChIkey MFUIQYJWLPDASM-JVXCVNMSSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C48H78O17/c1-43(2)13-15-48(42(60)65-41-39(59)38(58)36(56)29(20-50)63-41)16-14-46(5)24(25(48)18-43)7-8-31-44(3)11-10-32(45(4,22-51)30(44)9-12-47(31,46)6)64-40-23(33(53)26(52)21-61-40)17-27-34(54)37(57)35(55)28(19-49)62-27/h7,23,25-41,49-59H,8-22H2,1-6H3/t23-,25+,26+,27+,28-,29-,30?,31?,32+,33-,34+,35-,36-,37-,38+,39-,40+,41+,44+,45+,46-,47-,48+/m1/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]7C[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)CO)O)O
InChI Key MFUIQYJWLPDASM-JVXCVNMSSA-N
Molecular Formula C48H78O17
Exact Mass 926.524 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-BS001138
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:34:18.192756
MetadataModified 2024-01-11T12:34:18.421459
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
134749305 PubChem
The data in this table is sourced from UniChem at EBI.