Dataset

3-GlcA-28-Glc-4-Epi Hederagenin (NMR)

This MassBank record with Accession MSBNK-BS-BS001192 contains the MS mass spectrum of 3-GlcA-28-Glc-4-Epi Hederagenin (NMR) with the InChIkey RZQHWSDMLZHIRN-FDKLSIBUSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C42H66O15/c1-37(2)13-15-42(36(53)57-34-30(49)27(46)26(45)22(18-43)54-34)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-31(50)28(47)29(48)32(56-35)33(51)52/h7,21-32,34-35,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22+,23?,24?,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,38-,39+,40+,41+,42-/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)(CO)C)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)C(=O)O
InChI Key RZQHWSDMLZHIRN-FDKLSIBUSA-N
Molecular Formula C42H66O15
Exact Mass 810.440 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-BS001192
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:41:23.234862
MetadataModified 2024-01-11T12:41:23.395283
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
134765782 PubChem
The data in this table is sourced from UniChem at EBI.