Dataset

alpha-Solanine

This MassBank record with Accession MSBNK-RIKEN-PR308983 contains the MS2 mass spectrum of alpha-Solanine with the InChIkey ZGVSETXHNHBTRK-UHFFFAOYSA-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
SMILES OCC9OC(OC8C(O)C(OC(OC6CC5=CCC4C(CCC3(C)(C4(CC2N1CC(C)CCC1C(C)C23)))C5(C)CC6)C8(OC7OC(C)C(O)C(O)C7(O)))CO)C(O)C(O)C9(O)
InChI Key ZGVSETXHNHBTRK-UHFFFAOYSA-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-PR308983
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:42:38.999570
MetadataModified 2024-01-11T20:42:39.177091
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
262500 PubChem
SCHEMBL2380177 SureChEMBL
HMDB0034202 Human Metabolome Database
CHEMBL1975187 ChEMBL
PD053429 ProbesDrugs
70017125 NMRShiftDB
The data in this table is sourced from UniChem at EBI.