CHEBI:169644 - SM(d18:2/25:0)

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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 SM(d18:2/25:0)
ChEBI ID CHEBI:169644
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C48H95N2O6P
Net Charge 0
Average Mass 827.270
Monoisotopic Mass 826.69278
InChI InChI=1S/C48H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-19-17-15-13-11-9-7-2/h11,13,39,41,46-47,51H,6-10,12,14-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/b13-11-,41-39+/t46-,47+/m0/s1
InChIKey PBROMOQAZGFDHQ-GPQOMLTASA-N
SMILES P(OCC[N+](C)(C)C)(OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCC/C=C\CCC)([O-])=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing SM(d18:2/25:0) (CHEBI:169644) is a sphingomyelin (CHEBI:64583)
IUPAC Name
[(2S,3R,4E,14Z)-3-hydroxy-2-(pentacosanoylamino)octadeca-4,14-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
Manual Xref Database
LMSP03010083 LIPID MAPS
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