EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:169166 - PE(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z))
| Formula | C45H76NO8P |
| Net Charge | 0 |
| Average Mass | 790.076 |
| Monoisotopic Mass | 789.53086 |
| SMILES | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN |
| InChI | InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-23,26-29,43H,3-10,15-16,20,24-25,30-42,46H2,1-2H3,(H,49,50)/b13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-/t43-/m1/s1 |
| InChIKey | CJBHVSFSJIZOSI-CCQVWZKGSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Malus domestica (ncbitaxon:3750) | exocarp (BTO:0000733) | MetaboLights (MTBLS2384) | Strain: Malus x domestica Borkh. cv. Ruixue |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| PE(18:3(6Z,9Z,12Z)/22:4(7Z,10Z,13Z,16Z)) (CHEBI:169166) is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine (CHEBI:64674) |
| IUPAC Name |
|---|
| [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate |
| Manual Xrefs | Databases |
|---|---|
| 24768604 | ChemSpider |
| HMDB0009141 | HMDB |
| LMGP02010708 | LIPID MAPS |