Dataset

N-(octadecanoyl)-sphing-4-enine-1-phosphocholine

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N109134_3B51 contains the MS2 mass spectrum of N-(octadecanoyl)-sphing-4-enine-1-phosphocholine with the InChIkey LKQLRGMMMAHREN-YJFXYUILSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m0/s1
SMILES C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC
InChI Key LKQLRGMMMAHREN-YJFXYUILSA-N
Molecular Formula C41H83N2O6P
Exact Mass 730.599 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N109134_3B51
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:32:25.606024
MetadataModified 2024-01-11T09:32:25.801163
MetadataPublished 2022-04-09
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1609656 ChEMBL
LMSP03010001 LipidMaps
CB5498392 ChemicalBook
MTBLC83358 Metabolights
80339 Brenda
83358 Rhea
SLM:000395267 SwissLipids
15945359 PubChem: Thomson Pharma
05UG6280NI FDA SRS
58909-84-5 ACToR
60024704 NMRShiftDB
6453725 PubChem
PD061070 ProbesDrugs
383907-91-3 ACToR
HMDB0001348 Human Metabolome Database
SCHEMBL14889266 SureChEMBL
83358 ChEBI
The data in this table is sourced from UniChem at EBI.