Dataset

1-hexadecanoyl-2--(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N107717_9EE2 contains the MS2 mass spectrum of 1-hexadecanoyl-2--(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine with the InChIkey IIZPXYDJLKNOIY-JXPKJXOSSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,42H,6-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/b16-14-,21-20-,25-23-,31-29-/t42-/m1/s1
SMILES CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI Key IIZPXYDJLKNOIY-JXPKJXOSSA-N
Molecular Formula C44H80NO8P
Exact Mass 781.562 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N107717_9EE2
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:31:29.081328
MetadataModified 2024-01-11T09:31:29.224682
MetadataPublished 2022-04-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
SLM:000000793 SwissLipids
HMDB0007982 Human Metabolome Database
MTBLC73003 Metabolights
SCHEMBL236438 SureChEMBL
73003 Rhea
10747814 PubChem
73003 ChEBI
PD085503 ProbesDrugs
LMGP01012254 LipidMaps
60023590 NMRShiftDB
15784104 PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.