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CHEBI:60320 - 1-O-palmitoyl-2-O-(epoxyisoprostanoyl)-sn-glycero-3-phosphocholine

ChEBI IDCHEBI:60320
ChEBI Name1-O-palmitoyl-2-O-(epoxyisoprostanoyl)-sn-glycero-3-phosphocholine
Stars
ASCII Name1-O-palmitoyl-2-O-(epoxyisoprostanoyl)-sn-glycero-3-phosphocholine
DefinitionA 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and epoxyisoprostanoyl groups at the 1- and 2-positions respectively.
Last Modified26 September 2017
SubmitterSteve
DownloadsMolfile
FormulaC44H77NO10P
Net Charge+1
Average Mass811.071
Monoisotopic Mass810.52796
SMILESCCCCC/C=C\C[C@H]1C=CC(=O)/C1=C/[C@H]1O[C@@H]1CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C44H76NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-22-24-28-43(47)51-35-38(36-53-56(49,50)52-33-32-45(3,4)5)54-44(48)29-25-27-41-42(55-41)34-39-37(30-31-40(39)46)26-23-21-13-11-9-7-2/h21,23,30-31,34,37-38,41-42H,6-20,22,24-29,32-33,35-36H2,1-5H3/p+1/b23-21-,39-34+/t37-,38+,41+,42+/m0/s1
InChIKeyQLDAKUMQNLOERP-XHZZSHSUSA-O
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
Application:
drug  Any substance which when absorbed into a living organism may modify one or more of its functions. The term is generally accepted for a substance taken for a therapeutic purpose, but is also commonly used for abused substances.
ChEBI Ontology
Outgoing Relation(s)
1-O-palmitoyl-2-O-(epoxyisoprostanoyl)-sn-glycero-3-phosphocholine (CHEBI:60320) is a 1,2-diacyl-sn-glycero-3-phosphocholine(1+) (CHEBI:16110)
IUPAC Name 
(7R)-7-{[(5R,6R,7E,14Z)-1,9-dioxo-5,6-epoxyprosta-7,10,14-trien-1-yl]oxy}-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide
Synonyms  Source
1-palmitoyl-2-epoxyisoprostane-sn-glycero-3-PCChEBI
PEIPCChEBI
Registry NumbersSources
Reaxys:10142964Reaxys
Citations