Dataset

3-GlcA-28-Glc oleanolic acid (NMR)

This MassBank record with Accession MSBNK-BS-BS001194 contains the MS2 mass spectrum of 3-GlcA-28-Glc oleanolic acid (NMR) with the InChIkey YOSRLTNUOCHBEA-XFBOPQPKSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)/t21-,22+,23?,24?,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,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)(C)C)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)C(=O)O
InChI Key YOSRLTNUOCHBEA-XFBOPQPKSA-N
Molecular Formula C42H66O14
Exact Mass 794.445 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-BS001194
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:34:41.406617
MetadataModified 2024-01-11T12:34:41.583311
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
134782085 PubChem
The data in this table is sourced from UniChem at EBI.