Dataset

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

This MassBank record with Accession MSBNK-BS-BS001058 contains the MS2 mass spectrum of 1-(9Z,12Z-Octadecadienoyl)-2-hydroxy-sn-glycero-3-phosphoethanolamine (NMR) with the InChIkey DBHKHNGBVGWQJE-USWSLJGRSA-N.

Chemical Info

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-BS001058
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:06.324815
MetadataModified 2024-01-11T12:33:06.496701
MetadataPublished 2017-12-01
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.