Dataset

1-(9Z,12Z,15Z-Octadecatrienoyl)-2-hydroxy-sn-glycero-3-phosphocholine (NMR)

This MassBank record with Accession MSBNK-BS-BS001062 contains the MS mass spectrum of 1-(9Z,12Z,15Z-Octadecatrienoyl)-2-hydroxy-sn-glycero-3-phosphocholine (NMR) with the InChIkey WKQNRCYKYCKESD-YVHLTTHBSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C26H48NO7P/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/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/b7-6-,10-9-,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\C/C=C\CC)=O
InChI Key WKQNRCYKYCKESD-YVHLTTHBSA-N
Molecular Formula C26H48NO7P
Exact Mass 517.317 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-BS001062
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:28.406557
MetadataModified 2024-01-11T12:33:28.564740
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
60023495 NMRShiftDB
SLM:000020754 SwissLipids
MTBLC133456 Metabolights
MTBLC88697 Metabolights
LMGP01050038 LipidMaps
88697 ChEBI
133456 ChEBI
HMDB0010388 Human Metabolome Database
24779469 PubChem
The data in this table is sourced from UniChem at EBI.