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CHEBI:90003 - N-[(13Z,16Z)-3-hydroxydocosa-13,16-enoyl]sphingosine-1-phosphocholine
| Formula | C45H87N2O7P |
| Net Charge | 0 |
| Average Mass | 799.172 |
| Monoisotopic Mass | 798.62509 |
| SMILES | CCCCC/C=C\C/C=C\CCCCCCCCCC(O)CC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC |
| InChI | InChI=1S/C45H87N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-42(48)40-45(50)46-43(41-54-55(51,52)53-39-38-47(3,4)5)44(49)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h14,16,20-21,35,37,42-44,48-49H,6-13,15,17-19,22-34,36,38-41H2,1-5H3,(H-,46,50,51,52)/b16-14-,21-20-,37-35+/t42?,43-,44+/m0/s1 |
| InChIKey | DRKCMBAZIYFIGX-ZWLRGCNFSA-N |
| Wikipedia |
|---|
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | - | MetaboLights (MTBLS192) |
| Roles Classification |
|---|
| Biological Roles: | human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples. metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| N-[(13Z,16Z)-3-hydroxydocosa-13,16-enoyl]sphingosine-1-phosphocholine (CHEBI:90003) has role human urinary metabolite (CHEBI:84087) |
| N-[(13Z,16Z)-3-hydroxydocosa-13,16-enoyl]sphingosine-1-phosphocholine (CHEBI:90003) is a N-hydroxydocosadienoylsphingosine-1-phosphocholine (CHEBI:85600) |
| IUPAC Name |
|---|
| (2S,3R,4E)-3-hydroxy-2-{[(13Z,16Z)-3-hydroxydocosa-13,16-enoyl]amino}octadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate |
| Synonyms | Source |
|---|---|
| C22:2-OH Sphingomyelin | HMDB |
| N-[(13Z,16Z)-3-hydroxydocosa-13,16-enoyl]sphing-4-enine-1-phosphocholine | ChEBI |
| SM(d18:1/22:2(13Z,16Z)(OH)) | ChEBI |
| hydroxysphingomyeline C22:2 | ChEBI |
| Manual Xrefs | Databases |
|---|---|
| Sphingomyelin | Wikipedia |
| HMDB0013467 | HMDB |
| Citations |
|---|