Dataset

Madecassic acid

This MassBank record with Accession MSBNK-BS-BS003836 contains the MS mass spectrum of Madecassic acid with the InChIkey PRAUVHZJPXOEIF-AOLYGAPISA-N.

Chemical Info

molecular Image
InChI InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1
SMILES C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI Key PRAUVHZJPXOEIF-AOLYGAPISA-N
Molecular Formula C30H48O6
Exact Mass 504.345 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-BS003836
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:36:28.270835
MetadataModified 2024-01-11T12:36:28.432155
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL481854 ChEMBL
60028579 NMRShiftDB
73412 PubChem
73058 ChEBI
PD044736 ProbesDrugs
MTBLC73058 Metabolights
DB14037 DrugBank
MolPort-028-744-491 MolPort
ZINC000014243546 ZINC
MADECASSIC ACID rxnorm
50244879 BindingDB
HY-N0569 MedChemExpress
SCHEMBL153239 SureChEMBL
J39.267G Nikkaji
M7O1N24J82 FDA SRS
The data in this table is sourced from UniChem at EBI.