CHEBI:190230 - SM(d40:1)

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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 SM(d40:1)
ChEBI ID CHEBI:190230
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C45H91N2O6P
Net Charge 0
Average Mass 787.205
Monoisotopic Mass 786.66148
InChI InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h34,36,43-44,48H,6-33,35,37-42H2,1-5H3,(H-,46,49,50,51)/t43-,44+/m0/s1
InChIKey ZEZUHTUTOUOANR-JCGOJSMZSA-N
SMILES P(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)CC=CCCCCCCCCCCCC)(OCC[N+](C)(C)C)([O-])=O
Metabolite of Species Details
Canis lupus (NCBI:txid9612) Found in liver (BTO:0000759). See: MetaboLights Study
ChEBI Ontology
Outgoing SM(d40:1) (CHEBI:190230) is a phosphocholines (CHEBI:36700)
IUPAC Name
[(2S,3R)-2-(docosanoylamino)-3-hydroxyoctadec-5-enyl] 2-(trimethylazaniumyl)ethyl phosphate