Dataset

alpha-Hederin

This MassBank record with Accession MSBNK-RIKEN-PR301876 contains the MS2 mass spectrum of alpha-Hederin with the InChIkey KEOITPILCOILGM-LLJOFIFVSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1
SMILES C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)[C@]2(C)CO)[C@H](O)[C@H](O)[C@H]1O
InChI Key KEOITPILCOILGM-LLJOFIFVSA-N
Molecular Formula C41H66O12
Exact Mass 750.967 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-RIKEN-PR301876
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:42:30.834950
MetadataModified 2024-01-11T20:42:31.034882
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
HY-N0255 MedChemExpress
ZINC000095098996 ZINC
MTBLC69370 Metabolights
60026601 NMRShiftDB
PD078374 ProbesDrugs
16397196 PubChem: Thomson Pharma
104748-88-1 ACToR
14815610 PubChem: Thomson Pharma
4H15F0GLV2 FDA SRS
J17.197B Nikkaji
73296 PubChem
SCHEMBL3007691 SureChEMBL
69370 ChEBI
CHEMBL447565 ChEMBL
C08954 KEGG Ligand
The data in this table is sourced from UniChem at EBI.