Dataset

Cholesteryl linoleate

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N102524_02B7 contains the MS2 mass spectrum of Cholesteryl linoleate with the InChIkey NAACPBBQTFFYQB-LJAITQKLSA-N.

Chemical Info

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

Cholesteryl linoleateHTML
Explore
- More information
- Go to resource

Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N102524_02B7
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:30:36.860950
MetadataModified	2024-01-11T09:30:37.054727
MetadataPublished	2022-04-07

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CLL	PDBe
41509	ChEBI
C15441	KEGG Ligand
SCHEMBL134101	SureChEMBL
J150.304I	Nikkaji
5287939	PubChem
60020890	NMRShiftDB
PD060145	ProbesDrugs
HC02024	Recon
100339-48-8	ACToR
ZINC000059660734	ZINC
41509	Rhea
75427237HI	FDA SRS
MTBLC41509	Metabolights
CB4151933	ChemicalBook
DB02092	DrugBank
LMST01020008	LipidMaps
5139	Brenda
HY-W010697	MedChemExpress
The data in this table is sourced from UniChem at EBI.