Dataset

alpha-Solanine

This MassBank record with Accession MSBNK-RIKEN-PR304344 contains the MS2 mass spectrum of alpha-Solanine with the InChIkey ZGVSETXHNHBTRK-UDJLNJFBSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1
SMILES C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChI Key ZGVSETXHNHBTRK-UDJLNJFBSA-N
Molecular Formula C45H73NO15
Exact Mass 868.071 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-PR304344
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:39:57.846232
MetadataModified 2025-02-09T18:01:20.813856
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MTBLC9188 Metabolights
ZINC000254003405 ZINC
9188 ChEBI
PD045901 ProbesDrugs
9549171 PubChem
14889582 PubChem: Thomson Pharma
LSM-3583 LINCS
26750191 eMolecules
CHEMBL1392894 ChEMBL
J16.241H Nikkaji
89803 BindingDB
HY-N6602 MedChemExpress
CB9696314 ChemicalBook
The data in this table is sourced from UniChem at EBI.