CHEBI:171361 - PE(18:3(6Z,9Z,12Z)/20:0)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name PE(18:3(6Z,9Z,12Z)/20:0)
ChEBI ID CHEBI:171361
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C43H80NO8P
Net Charge 0
Average Mass 770.086
Monoisotopic Mass 769.56216
InChI InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,25,27,41H,3-11,13,15-17,19-20,22-24,26,28-40,44H2,1-2H3,(H,47,48)/b14-12-,21-18-,27-25-/t41-/m1/s1
InChIKey PCKHTZYYWAQHBJ-LNQXFAROSA-N
SMILES P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in Hepa-RG cell (BTO:0005736). of strain C57BL/6J [EFO:0000606] See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in Hepa-RG cell (BTO:0005736). See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in HeLa cell;NIH-3T3 cell (BTO:0000944). See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in NIH-3T3 cell (BTO:0000944). See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in HeLa cell (BTO:0000567). See: MetaboLights Study
ChEBI Ontology
Outgoing PE(18:3(6Z,9Z,12Z)/20:0) (CHEBI:171361) 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] icosanoate
Manual Xrefs Databases
24768593 ChemSpider
HMDB0009130 HMDB
LMGP02010698 LIPID MAPS
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