Dataset

Cholesteryl linoleate

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N102516_CC60 contains the MS2 mass spectrum of Cholesteryl linoleate with the InChIkey NAACPBBQTFFYQB-LJAITQKLSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
SMILES CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
InChI Key NAACPBBQTFFYQB-LJAITQKLSA-N
Molecular Formula C45H76O2
Exact Mass 648.585 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N102516_CC60
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:31:48.251695
MetadataModified 2024-01-11T09:31:48.443426
MetadataPublished 2022-04-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C15441 KEGG Ligand
CLL PDBe
41509 ChEBI
J150.304I Nikkaji
5139 Brenda
HY-W010697 MedChemExpress
LMST01020008 LipidMaps
SCHEMBL134101 SureChEMBL
100339-48-8 ACToR
HC02024 Recon
PD060145 ProbesDrugs
60020890 NMRShiftDB
5287939 PubChem
75427237HI FDA SRS
MTBLC41509 Metabolights
DB02092 DrugBank
CB4151933 ChemicalBook
41509 Rhea
ZINC000059660734 ZINC
The data in this table is sourced from UniChem at EBI.