Dataset

1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N107606_F638 contains the MS2 mass spectrum of 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine with the InChIkey WTJKGGKOPKCXLL-VYOBOKEXSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1
SMILES [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O
InChI Key WTJKGGKOPKCXLL-VYOBOKEXSA-N
Molecular Formula C42H82NO8P
Exact Mass 759.578 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_N107606_F638
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:29:27.942905
MetadataModified 2025-02-08T18:47:12.388758
MetadataPublished 2022-04-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
15783991 PubChem: Thomson Pharma
26853-31-6 ACToR
383907-52-6 ACToR
97281-44-2 ACToR
TE895536Y5 FDA SRS
73001 ChEBI
60023512 NMRShiftDB
PD019027 ProbesDrugs
MTBLC73001 Metabolights
HMDB0007972 Human Metabolome Database
73001 Rhea
CB7328336 ChemicalBook
SCHEMBL45162 SureChEMBL
5497103 PubChem
LMGP01010005 LipidMaps
LBN PDBe
HY-130462 MedChemExpress
SLM:000000651 SwissLipids
The data in this table is sourced from UniChem at EBI.