Dataset

Cholesteryl oleate

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N102717_2347 contains the MS2 mass spectrum of Cholesteryl oleate with the InChIkey RJECHNNFRHZQKU-RMUVNZEASA-N.

Chemical Info

molecular Image
InChI InChI=1S/C45H78O2/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/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
SMILES CCCCCCCC/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 RJECHNNFRHZQKU-RMUVNZEASA-N
Molecular Formula C45H78O2
Exact Mass 650.600 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N102717_2347
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:35:23.793956
MetadataModified 2025-02-08T18:45:59.819728
MetadataPublished 2022-04-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
5283632 PubChem
60021120 NMRShiftDB
16636703 PubChem: Thomson Pharma
3DPK9KFN2M FDA SRS
HC02023 Recon
PD101985 ProbesDrugs
493314 eMolecules
32456313 eMolecules
46898 Rhea
ZINC000008437791 ZINC
MTBLC46898 Metabolights
2136 Brenda
SCHEMBL132003 SureChEMBL
46898 ChEBI
CHOOLA CCDC
J193.711A Nikkaji
LMST01020003 LipidMaps
12777 Brenda
HY-113217 MedChemExpress
CHOLESTERYL OLEATE rxnorm
CB2274304 ChemicalBook
CHEMBL1097567 ChEMBL
2OB PDBe
C14641 KEGG Ligand
The data in this table is sourced from UniChem at EBI.