Dataset

LTD4

This MassBank record with Accession MSBNK-Chubu_Univ-UT000320 contains the MS2 mass spectrum of LTD4 with the InChIkey YEESKJGWJFYOOK-IJHYULJSSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1
SMILES CCCCCC=CCC=CC=CC=CC([H])(SCC([H])(N)C(=O)NCC(O)=O)C([H])(O)CCCC(O)=O
InChI Key YEESKJGWJFYOOK-IJHYULJSSA-N
Molecular Formula C25H40N2O6S
Exact Mass 496.261 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-Chubu_Univ-UT000320
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:47:37.740958
MetadataModified 2024-01-11T12:47:37.890694
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
28666 ChEBI
CHEMBL288943 ChEMBL
C05951 KEGG Ligand
229610 Brenda
LEUKOTRIENE D4 clinicaltrials
HY-113456 MedChemExpress
50292408 BindingDB
SCHEMBL12795157 SureChEMBL
J264.599H Nikkaji
229611 Brenda
LTD PDBe
ZINC000004632133 ZINC
LMFA03020006 LipidMaps
5280878 PubChem
5FNY4416UE FDA SRS
60020405 NMRShiftDB
16480465 PubChem: Thomson Pharma
LTD4 Atlas
PD021018 ProbesDrugs
6548 Brenda
DB11858 DrugBank
MTBLC28666 Metabolights
HMDB0003080 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.