Dataset

LTD4

This MassBank record with Accession MSBNK-Chubu_Univ-UT000318 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-UT000318
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:59:04.929704
MetadataModified 2025-02-09T09:01:54.302920
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
50292408 BindingDB
J264.599H Nikkaji
LMFA03020006 LipidMaps
LTD PDBe
229611 Brenda
LEUKOTRIENE D4 clinicaltrials
HY-113456 MedChemExpress
229610 Brenda
5280878 PubChem
60020405 NMRShiftDB
16480465 PubChem: Thomson Pharma
LTD4 Atlas
PD021018 ProbesDrugs
HMDB0003080 Human Metabolome Database
ZINC000004632133 ZINC
DB11858 DrugBank
6548 Brenda
MTBLC28666 Metabolights
SCHEMBL12795157 SureChEMBL
5FNY4416UE FDA SRS
The data in this table is sourced from UniChem at EBI.