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CHEBI:85468 - 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3−)

Default Structure
ChEBI IDCHEBI:85468
ChEBI Name1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3−)
Stars
ASCII Name1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-)
DefinitionA 1-phosphatidyl-1D-myo-inositol 4-phosphate(3−) arising from deprotonation of all three free phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate); major species at pH 7.3.
Last Modified29 May 2015
Submitternhn
DownloadsMolfile
FormulaC25H45O16P2
Net Charge-3
Average Mass663.567
Monoisotopic Mass663.21993
SMILESCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H]1O)OC(=O)CCCCCCC
InChIInChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)24(21(29)23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/p-3/t17-,20-,21+,22-,23-,24+,25+/m1/s1
InChIKeySNIQYSSXZJPPEL-LKTRINTESA-K
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3−) (CHEBI:85468) is a 1-phosphatidyl-1D-myo-inositol 4-phosphate(3−) (CHEBI:58178)
1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3−) (CHEBI:85468) is conjugate base of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate) (CHEBI:85900)
Incoming Relation(s)
1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate) (CHEBI:85900) is conjugate acid of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3−) (CHEBI:85468)
IUPAC Name 
(2R)-2,3-bis(octanoyloxy)propyl (1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonatooxy)cyclohexyl phosphate
UniProt Name  Source
1,2-dioctanoyl-sn-glycero-3-phospho-(1-D-myo-inositol-4-phosphate)UniProt
Citations