Dataset

Chikusetsusaponin IV

This MassBank record with Accession MSBNK-RIKEN-PR307625 contains the MS2 mass spectrum of Chikusetsusaponin IV with the InChIkey KQSFNXMDCOFFGW-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)28(50)23(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)29(51)24(20-49)60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)
SMILES CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C7O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
InChI Key KQSFNXMDCOFFGW-UHFFFAOYSA-N
Molecular Formula C47H74O18
Exact Mass 927.091 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-PR307625
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:09:46.818903
MetadataModified 2025-02-09T18:31:57.817261
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
60064561 NMRShiftDB
PD098529 ProbesDrugs
HMDB0034535 Human Metabolome Database
15602013 PubChem
The data in this table is sourced from UniChem at EBI.