Dataset

1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine (NMR)

This MassBank record with Accession MSBNK-BS-BS001056 contains the MS mass spectrum of 1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-phosphocholine (NMR) with the InChIkey SPJFYYJXNPEZDW-FTJOPAKQSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1
SMILES C([C@H](COP(=O)([O-])OCC[N+](C)(C)C)O)OC(CCCCCCC/C=C\C/C=C\CCCCC)=O
InChI Key SPJFYYJXNPEZDW-FTJOPAKQSA-N
Molecular Formula C26H50NO7P
Exact Mass 519.332 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001056
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:37:10.400001
MetadataModified 2024-01-11T12:37:10.581544
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
11005824 PubChem
28733 ChEBI
LMGP01050035 LipidMaps
HY-N9410 MedChemExpress
28733 Rhea
HMDB0010386 Human Metabolome Database
SLM:000020756 SwissLipids
MTBLC28733 Metabolights
16066145 PubChem: Thomson Pharma
60023481 NMRShiftDB
PD130642 ProbesDrugs
The data in this table is sourced from UniChem at EBI.