Dataset

Soyasapogenol A

This MassBank record with Accession MSBNK-RIKEN-PR304355 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-PR304355
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:40:49.642914
MetadataModified 2024-01-11T20:40:49.797992
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
HY-N6073 MedChemExpress
J12.223H Nikkaji
62440 Rhea
85533 Brenda
CB6506993 ChemicalBook
ZINC000043422559 ZINC
12442849 PubChem
43T6J3O9WL FDA SRS
SCHEMBL828826 SureChEMBL
60078160 NMRShiftDB
PD125171 ProbesDrugs
The data in this table is sourced from UniChem at EBI.