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CHEBI:194399 - (2R)-1-[(Hydroxy{[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z)-9-octadecenoyloxy]-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate

ChEBI IDCHEBI:194399
ChEBI Name(2R)-1-[(Hydroxy{[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z)-9-octadecenoyloxy]-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H81O13P
Net Charge0
Average Mass885.126
Monoisotopic Mass884.54148
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,39,42-47,50-54H,3-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,21-18-,24-22-,30-28-/t39-,42?,43-,44+,45-,46-,47?/m1/s1
InChIKeySHIZRFSRTKXRQL-WAEQFISDSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) cerebral cortex (BTO:0000233) MetaboLights (MTBLS6578)
ChEBI Ontology
Outgoing Relation(s)
(2R)-1-[(Hydroxy{[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z)-9-octadecenoyloxy]-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate (CHEBI:194399) is a phosphatidylinositol (CHEBI:28874)
IUPAC Name 
[(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Manual XrefsDatabases
59664390ChemSpider
HMDB0062586HMDB