EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:65221 - 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol(1−)

ChEBI IDCHEBI:65221
ChEBI Name1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol(1−)
Stars
ASCII Name1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)
DefinitionA 1-phosphatidyl-1D-myo-inositol(1−) that is the conjugate base of 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol, obtained by deprotonation of the phosphate OH group; major species at pH 7.3.
Last Modified11 July 2014
SubmitterAlan Bridge
DownloadsMolfile
FormulaC25H46O13P
Net Charge-1
Average Mass585.604
Monoisotopic Mass585.26815
SMILESCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC
InChIInChI=1S/C25H47O13P/c1-3-5-7-9-11-13-18(26)35-15-17(37-19(27)14-12-10-8-6-4-2)16-36-39(33,34)38-25-23(31)21(29)20(28)22(30)24(25)32/h17,20-25,28-32H,3-16H2,1-2H3,(H,33,34)/p-1/t17-,20-,21-,22+,23-,24-,25-/m1/s1
InChIKeyUPUKKDCTWWVPCJ-OZRWLNDDSA-M
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(1−) (CHEBI:65221) is a 1-phosphatidyl-1D-myo-inositol(1−) (CHEBI:57880)
1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol(1−) (CHEBI:65221) is conjugate base of 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol (CHEBI:65243)
Incoming Relation(s)
1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol (CHEBI:65243) is conjugate acid of 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol(1−) (CHEBI:65221)
IUPAC Name 
(2R)-2,3-bis(octanoyloxy)propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate
Synonym  Source
1-(1,2-dioctanoyl-sn-glycero-3-phosphono)-1D-myo-inositol(1−)ChEBI
UniProt Name  Source
1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol)UniProt