Dataset

Soyasapogenol A

This MassBank record with Accession MSBNK-RIKEN-PR304385 contains the MS2 mass spectrum of Soyasapogenol A with the InChIkey CDDWAYFUFNQLRZ-KJVHGCRFSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21+,22-,23-,24+,26+,27-,28+,29+,30+/m0/s1
SMILES CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@@H]1O
InChI Key CDDWAYFUFNQLRZ-KJVHGCRFSA-N
Molecular Formula C30H50O4
Exact Mass 474.726 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-PR304385
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:44:00.045528
MetadataModified 2025-02-09T18:32:29.045354
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C17419 KEGG Ligand
CHEMBL1762006 ChEMBL
62440 ChEBI
J12.223H Nikkaji
HY-N6073 MedChemExpress
43T6J3O9WL FDA SRS
12442849 PubChem
SCHEMBL828826 SureChEMBL
62440 Rhea
CB6506993 ChemicalBook
85533 Brenda
ZINC000043422559 ZINC
60078160 NMRShiftDB
PD125171 ProbesDrugs
The data in this table is sourced from UniChem at EBI.