Dataset

1-(9Z,12Z-Octadecadienoyl)-2-hydroxy-sn-glycero-3-phosphoethanolamine (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS001059 contains the MS mass spectrum of 1-(9Z,12Z-Octadecadienoyl)-2-hydroxy-sn-glycero-3-phosphoethanolamine (NMR) with the InChIkey DBHKHNGBVGWQJE-USWSLJGRSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1
SMILES CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O
InChI Key DBHKHNGBVGWQJE-USWSLJGRSA-N
Molecular Formula C23H44NO7P
Exact Mass 477.286 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-BS001059
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MetadataPublished 2017-12-01
Related Molecule
  • [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SLM:000030156 SwissLipids
    ZINC000040165360 ZINC
    MTBLC83058 Metabolights
    HMDB0011507 Human Metabolome Database
    LMGP02050011 LipidMaps
    MTBLC133732 Metabolights
    90657442 PubChem
    J2.402.755D Nikkaji
    SCHEMBL17929051 SureChEMBL
    133732 ChEBI
    83058 ChEBI
    60023696 NMRShiftDB
    52925130 PubChem
    The data in this table is sourced from UniChem at EBI.