Dataset

3-(Rha(1-2)Glu(1-2)Glu-28-Glu oleanolic acid (NMR)

This MassBank record with Accession MSBNK-BS-BS001104 contains the MS2 mass spectrum of 3-(Rha(1-2)Glu(1-2)Glu-28-Glu oleanolic acid (NMR) with the InChIkey NQRGKZPCORAPOM-LRUKXMSVSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C54H88O22/c1-23-32(58)36(62)40(66)44(69-23)74-43-39(65)35(61)28(22-57)72-47(43)75-42-38(64)34(60)27(21-56)71-46(42)73-31-12-13-51(6)29(50(31,4)5)11-14-53(8)30(51)10-9-24-25-19-49(2,3)15-17-54(25,18-16-52(24,53)7)48(68)76-45-41(67)37(63)33(59)26(20-55)70-45/h9,23,25-47,55-67H,10-22H2,1-8H3/t23-,25-,26+,27+,28+,29?,30?,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,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)C)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 NQRGKZPCORAPOM-LRUKXMSVSA-N
Molecular Formula C54H88O22
Exact Mass 1088.577 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-BS001104
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:12.017210
MetadataModified 2024-01-11T12:33:12.309371
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
134753314 PubChem
The data in this table is sourced from UniChem at EBI.