Dataset

LTC4

This MassBank record with Accession MSBNK-Chubu_Univ-UT000313 contains the MS2 mass spectrum of LTC4 with the InChIkey GWNVDXQDILPJIG-NXOLIXFESA-N.

Chemical Info

molecular Image
InChI InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1
SMILES CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI Key GWNVDXQDILPJIG-NXOLIXFESA-N
Molecular Formula C30H47N3O9S
Exact Mass 625.303 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-UT000313
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:46:35.147147
MetadataModified 2024-01-11T12:46:35.320545
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL451509 ChEMBL
C02166 KEGG Ligand
16978 ChEBI
5280493 PubChem
60020936 NMRShiftDB
2CU6TT9V48 FDA SRS
10-34-4 ACToR
PD021020 ProbesDrugs
3354 Guide to Pharmacology
SCHEMBL12795155 SureChEMBL
J263.860F Nikkaji
ZINC000004095814 ZINC
LMFA03020003 LipidMaps
243280 Brenda
244690 Brenda
229609 Brenda
HY-113446 MedChemExpress
229608 Brenda
MTBLC16978 Metabolights
45635 Brenda
2274 Brenda
71916 Brenda
HMDB0001198 Human Metabolome Database
DB08855 DrugBank
DTXSID00903946 EPA CompTox Dashboard
LTX PDBe
The data in this table is sourced from UniChem at EBI.