Dataset

Rottlerin

This MassBank record with Accession MSBNK-Washington_State_Univ-BML82108 contains the MS mass spectrum of Rottlerin with the InChIkey DEZFNHCVIZBHBI-ZHACJKMWSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+
SMILES CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C3=C(C(=C2O)C(=O)/C=C/C4=CC=CC=C4)OC(C=C3)(C)C)O)O
InChI Key DEZFNHCVIZBHBI-ZHACJKMWSA-N
Molecular Formula C30H28O8
Exact Mass 516.178 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML82108
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:28:14.700054
MetadataModified 2024-01-11T22:28:14.893287
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
HY-18980 MedChemExpress
LSM-42845 LINCS
DTXSID30231502 EPA CompTox Dashboard
LMPK12120428 LipidMaps
ZINC000003874886 ZINC
CB4260488 ChemicalBook
4993 Brenda
MTBLC8899 Metabolights
5281847 PubChem
60015820 NMRShiftDB
PD014867 ProbesDrugs
14762702 PubChem: Thomson Pharma
E29LP3ZMUH FDA SRS
82-08-6 ACToR
SCHEMBL148175 SureChEMBL
rottlerin Atlas
J9.828K Nikkaji
2611 Guide to Pharmacology
J997.349D Nikkaji
8899 ChEBI
CHEMBL34241 ChEMBL
C10721 KEGG Ligand
594089 eMolecules
The data in this table is sourced from UniChem at EBI.