CHEBI:171047 - PE-NMe(20:3(8Z,11Z,14Z)/18:1(9Z))

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ChEBI Name PE-NMe(20:3(8Z,11Z,14Z)/18:1(9Z))
ChEBI ID CHEBI:171047
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C44H80NO8P
Net Charge 0
Average Mass 782.097
Monoisotopic Mass 781.56216
InChI InChI=1S/C44H80NO8P/c1-4-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45-3)53-44(47)37-35-33-31-29-27-25-22-19-17-15-13-11-9-7-5-2/h12,14,18-20,22-24,42,45H,4-11,13,15-17,21,25-41H2,1-3H3,(H,48,49)/b14-12-,20-18-,22-19-,24-23-
InChIKey BSSOFUPYWCFGSO-IRYAYNMKSA-N
SMILES P(OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(OCCNC)(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 NIH-3T3 cell (BTO:0000944). 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 (BTO:0000567). See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in HeLa cell;NIH-3T3 cell (BTO:0000944). See: MetaboLights Study
ChEBI Ontology
Outgoing PE-NMe(20:3(8Z,11Z,14Z)/18:1(9Z)) (CHEBI:171047) is a phosphatidylethanolamine (CHEBI:16038)
IUPAC Name
[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Manual Xrefs Databases
74850272 ChemSpider
HMDB0113401 HMDB
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