Dataset

Hederagenin

This MassBank record with Accession MSBNK-BS-BS003240 contains the MS mass spectrum of Hederagenin with the InChIkey PGOYMURMZNDHNS-MYPRUECHSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
SMILES C([C@]12C(C([C@@]([H])([C@@]([C@]1([H])C(C([C@@]3([C@]2([H])C(C(=C4[C@]3(C(C([C@@]5([C@@]4([H])C(C(C(C5([H])[H])([H])[H])(C([H])([H])[H])C([H])([H])[H])([H])[H])C(=O)O[H])([H])[H])([H])[H])C([H])([H])[H])[H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])(C([H])([H])[H])C(O[H])([H])[H])O[H])([H])[H])([H])[H])([H])([H])[H]
InChI Key PGOYMURMZNDHNS-MYPRUECHSA-N
Molecular Formula C30H48O4
Exact Mass 472.355 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-BS-BS003240
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:37:38.925102
MetadataModified 2024-01-11T12:37:39.080051
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CB8739586 ChemicalBook
MTBLC69579 Metabolights
50442880 BindingDB
HY-N0256 MedChemExpress
ZINC000003946009 ZINC
HEDERAGENIN rxnorm
73299 PubChem
16479971 PubChem: Thomson Pharma
60026303 NMRShiftDB
14883106 PubChem: Thomson Pharma
RQF57J8212 FDA SRS
465-99-6 ACToR
69579 ChEBI
PD078438 ProbesDrugs
SCHEMBL359809 SureChEMBL
J1.536I Nikkaji
HEDGEN CCDC
CHEMBL486400 ChEMBL
32452907 eMolecules
The data in this table is sourced from UniChem at EBI.