EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:84830 - 1-octadecanoyl-2-[(9Z,11Z,13Z,15Z,17Z,19E)-docosahexaenoyl]-sn-glycero-3-phosphocholine

ChEBI IDCHEBI:84830
ChEBI Name1-octadecanoyl-2-[(9Z,11Z,13Z,15Z,17Z,19E)-docosahexaenoyl]-sn-glycero-3-phosphocholine
Stars
ASCII Name1-octadecanoyl-2-[(9Z,11Z,13Z,15Z,17Z,19E)-docosahexaenoyl]-sn-glycero-3-phosphocholine
DefinitionA phosphatidylcholine 40:6 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (9Z,11Z,13Z,15Z,17Z,19E)-docosahexaenoyl respectively.
Last Modified16 February 2015
Submitternamrata
DownloadsMolfile
FormulaC48H84NO8P
Net Charge0
Average Mass834.173
Monoisotopic Mass833.59346
SMILESCC/C=C/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,12,14,16,18,20,22-25,27,46H,6-7,9,11,13,15,17,19,21,26,28-45H2,1-5H3/b10-8+,14-12-,18-16-,22-20-,24-23-,27-25-/t46-/m1/s1
InChIKeyYZEGHVUBSYVNCN-CVCSLSNUSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) - MetaboLights (MTBLS143)
Roles Classification
Biological Roles:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
1-octadecanoyl-2-[(9Z,11Z,13Z,15Z,17Z,19E)-docosahexaenoyl]-sn-glycero-3-phosphocholine (CHEBI:84830) has functional parent octadecanoic acid (CHEBI:28842)
1-octadecanoyl-2-[(9Z,11Z,13Z,15Z,17Z,19E)-docosahexaenoyl]-sn-glycero-3-phosphocholine (CHEBI:84830) has role mouse metabolite (CHEBI:75771)
1-octadecanoyl-2-[(9Z,11Z,13Z,15Z,17Z,19E)-docosahexaenoyl]-sn-glycero-3-phosphocholine (CHEBI:84830) is a phosphatidylcholine 40:6 (CHEBI:64431)
IUPAC Name 
(2R)-2-[(9Z,11Z,13Z,15Z,17Z,19E)-docosa-9,11,13,15,17,19-hexaenoyloxy]-3-(octadecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate
Synonyms  Source
PC(18:0/22:6(9Z,11Z,13Z,15Z,17Z,19))LIPID MAPS
PC(18:0/22:6)LIPID MAPS
Manual XrefsDatabases
LMGP01010823LIPID MAPS