Dataset

Saikosaponin C

This MassBank record with Accession MSBNK-RIKEN-PR310403 contains the MS2 mass spectrum of Saikosaponin C with the InChIkey PYJMYPPFWASOJX-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C48H78O17/c1-22-31(52)33(54)37(58)41(61-22)65-39-26(20-60-40-36(57)34(55)32(53)25(19-49)62-40)63-42(38(59)35(39)56)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-23-24-17-43(2,3)15-16-48(24,21-50)29(51)18-47(23,46)8/h9-10,22,25-42,49-59H,11-21H2,1-8H3
SMILES CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3CCC4(C)C(CCC5(C)C4C=CC4=C6CC(C)(C)CCC6(CO)C(O)CC54C)C3(C)C)C(O)C2O)C(O)C(O)C1O
InChI Key PYJMYPPFWASOJX-UHFFFAOYSA-N
Molecular Formula C48H78O17
Exact Mass 927.135 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-PR310403
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:39:20.649782
MetadataModified 2024-01-11T20:39:20.821767
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
HMDB0257452 Human Metabolome Database
HY-N2603 MedChemExpress
4483646 PubChem
The data in this table is sourced from UniChem at EBI.