Dataset

Madecassic acid

This MassBank record with Accession MSBNK-BS-BS003837 contains the MS2 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-BS003837
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:35:25.228043
MetadataModified 2024-01-11T12:35:25.383993
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL481854 ChEMBL
ZINC000014243546 ZINC
50244879 BindingDB
MADECASSIC ACID rxnorm
HY-N0569 MedChemExpress
MTBLC73058 Metabolights
DB14037 DrugBank
73412 PubChem
73058 ChEBI
PD044736 ProbesDrugs
60028579 NMRShiftDB
J39.267G Nikkaji
SCHEMBL153239 SureChEMBL
M7O1N24J82 FDA SRS
The data in this table is sourced from UniChem at EBI.