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CHEBI:138100 - 2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3- phosphocholine

ChEBI IDCHEBI:138100
ChEBI Name2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3- phosphocholine
Stars
ASCII Name2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3- phosphocholine
DefinitionA 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl.
Last Modified25 August 2020
Submitternhn
DownloadsMolfile
FormulaC28H50NO11P
Net Charge0
Average Mass607.678
Monoisotopic Mass607.31215
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]2C[C@H]1OO2)OO
InChIInChI=1S/C28H50NO11P/c1-5-6-9-12-22(38-32)15-16-25-24(26-19-27(25)40-39-26)13-10-7-8-11-14-28(31)37-23(20-30)21-36-41(33,34)35-18-17-29(2,3)4/h7,10,15-16,22-27,30H,5-6,8-9,11-14,17-21H2,1-4H3,(H-,32,33,34)/b10-7-,16-15+/t22-,23+,24+,25+,26-,27+/m0/s1
InChIKeyTYNKWIHBJRQZNW-BWEJQOJRSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) - PubMed (27642067)
Homo sapiens (ncbitaxon:9606) - PubMed (27642067)
Roles Classification
Biological Roles:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3- phosphocholine (CHEBI:138100) has functional parent prostaglandin G2 (CHEBI:27647)
2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3- phosphocholine (CHEBI:138100) has role human xenobiotic metabolite (CHEBI:76967)
2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3- phosphocholine (CHEBI:138100) has role mouse metabolite (CHEBI:75771)
2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3- phosphocholine (CHEBI:138100) is a 2-acyl-sn-glycero-3-phosphocholine (CHEBI:57875)
2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3- phosphocholine (CHEBI:138100) is a hydroperoxy fatty ester (CHEBI:145037)
2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3- phosphocholine (CHEBI:138100) is a oxidized 2-acyl-sn-glycero-3-phosphocholine zwitterion (CHEBI:167119)
2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3- phosphocholine (CHEBI:138100) is a prostanoid (CHEBI:26347)
IUPAC Name 
(2R)-2-{[(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl}hept-5-enoyl]oxy}-3-hydroxypropyl 2-(trimethylazaniumyl)ethyl phosphate
Synonym  Source
2-(prostaglandin G2)-LPCChEBI
UniProt Name  Source
2-(prostaglandin G2)-sn-glycero-3-phosphocholineUniProt
Citations