Dataset

3-(Glu(1-3)Glu)-28-(Rha(4-O-acetyl)(1-2)Ara) Zanhic acid (NMR)

This MassBank record with Accession MSBNK-BS-BS001207 contains the MS2 mass spectrum of 3-(Glu(1-3)Glu)-28-(Rha(4-O-acetyl)(1-2)Ara) Zanhic acid (NMR) with the InChIkey BFDLDIKIPJXHON-QLFUKLNHSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C55H86O26/c1-21-40(75-22(2)58)36(66)38(68)44(74-21)79-42-32(62)26(60)20-73-47(42)81-49(72)55-14-13-50(3,4)15-24(55)23-9-10-29-51(5)16-25(59)43(54(8,48(70)71)30(51)11-12-52(29,6)53(23,7)17-31(55)61)80-46-39(69)41(34(64)28(19-57)77-46)78-45-37(67)35(65)33(63)27(18-56)76-45/h9,21,24-47,56-57,59-69H,10-20H2,1-8H3,(H,70,71)/t21-,24-,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-,55+/m0/s1
SMILES [C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@]([C@@H](C4)O)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC(C)=O)O)O)=O)[H])C)C)C)C)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O[C@@H]9O[C@@H]([C@H]([C@@H]([C@H]9O)O)O)CO)O)CO)O
InChI Key BFDLDIKIPJXHON-QLFUKLNHSA-N
Molecular Formula C55H86O26
Exact Mass 1162.541 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-BS001207
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:36:49.730174
MetadataModified 2024-01-11T12:36:49.904792
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
134720718 PubChem
The data in this table is sourced from UniChem at EBI.