Dataset

Ginsenoside compound K

This MassBank record with Accession MSBNK-RIKEN-PR304430 contains the MS2 mass spectrum of Ginsenoside compound K with the InChIkey FVIZARNDLVOMSU-IRFFNABBSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,44-31-30(42)29(41)28(40)23(19-37)43-31)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(39)32(3,4)24(33)12-17-34(25,35)6/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1
SMILES CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C
InChI Key FVIZARNDLVOMSU-IRFFNABBSA-N
Molecular Formula C36H62O8
Exact Mass 622.884 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-PR304430
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:21:43.249661
MetadataModified 2025-02-09T18:28:53.333413
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
70129451 NMRShiftDB
14912216 PubChem: Thomson Pharma
PD052378 ProbesDrugs
77146 ChEBI
9852086 PubChem
14814185 PubChem: Thomson Pharma
DTXSID60431770 EPA CompTox Dashboard
CHEMBL3355096 ChEMBL
SCHEMBL18179307 SureChEMBL
HY-N0904 MedChemExpress
ZINC000096095535 ZINC
78801 Brenda
MTBLC77146 Metabolights
241567 Brenda
77146 Rhea
J354.006E Nikkaji
166522 Brenda
50023446 BindingDB
CB92332311 ChemicalBook
35193 Brenda
HUKRIP CCDC
The data in this table is sourced from UniChem at EBI.