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CHEBI:185413 - {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid
| Formula | C47H86O16P2 |
| Net Charge | 0 |
| Average Mass | 969.137 |
| Monoisotopic Mass | 968.53911 |
| SMILES | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCC/C=C\CCCCCCCC |
| InChI | InChI=1S/C47H86O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h12,14,17-19,21,39,42-47,50-53H,3-11,13,15-16,20,22-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b14-12-,19-17-,21-18-/t39-,42?,43?,44?,45?,46-,47+/m1/s1 |
| InChIKey | REMUCMHXRIBHNE-OHOZBTRQSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Bos taurus (ncbitaxon:9913) | spermatozoon (BTO:0001277) | MetaboLights (MTBLS1071) | Strain: Holstein [LBO:0000132] |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid (CHEBI:185413) is a glycerophosphoinositol phosphate (CHEBI:35771) |
| IUPAC Name |
|---|
| [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-icos-11-enoate |
| Manual Xrefs | Databases |
|---|---|
| HMDB0009989 | HMDB |
| 24767869 | ChemSpider |
| C00626 | KEGG COMPOUND |