Dataset

Lignoceric acid

This MassBank record with Accession MSBNK-BS-BS003925 contains the MS2 mass spectrum of Lignoceric acid with the InChIkey QZZGJDVWLFXDLK-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)
SMILES C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(=O)O[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])([H])[H]
InChI Key QZZGJDVWLFXDLK-UHFFFAOYSA-N
Molecular Formula C24H48O2
Exact Mass 368.365 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-BS003925
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:36:12.130528
MetadataModified 2024-01-11T12:36:12.285511
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
RK3VCW5Y1L FDA SRS
BZV PDBe
PD021423 ProbesDrugs
60018597 NMRShiftDB
15251617 PubChem: Thomson Pharma
557-59-5 ACToR
J11.350F Nikkaji
11197 PubChem
MCULE-9710516271 Mcule
SCHEMBL132795 SureChEMBL
57946 Brenda
130857 Brenda
164216 Brenda
MTBLC28866 Metabolights
ZINC000006920380 ZINC
CB9333161 ChemicalBook
HMDB0002003 Human Metabolome Database
136616 Brenda
107335 Brenda
61228 Brenda
164218 Brenda
DTXSID6021664 EPA CompTox Dashboard
LMFA01010024 LipidMaps
C08320 KEGG Ligand
CHEMBL1173620 ChEMBL
28866 ChEBI
514736 eMolecules
The data in this table is sourced from UniChem at EBI.