CHEBI:136275 - N-(docosanoyl)heptadecasphingosine-1-phosphocholine

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ChEBI Name N-(docosanoyl)heptadecasphingosine-1-phosphocholine
ChEBI ID CHEBI:136275
ChEBI ASCII Name N-(docosanoyl)heptadecasphingosine-1-phosphocholine
Definition A sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of heptadecasphingosine-1-phosphocholine.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C44H89N2O6P
Net Charge 0
Average Mass 773.163
Monoisotopic Mass 772.64583
InChI InChI=1S/C44H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h35,37,42-43,47H,6-34,36,38-41H2,1-5H3,(H-,45,48,49,50)/b37-35+/t42-,43+/m0/s1
InChIKey BEHLQMQPYDCEFC-QVDCKBILSA-N
SMILES C(CCCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]
Metabolite of Species Details
Papio hamadryas (NCBI:txid9557) See: MetaboLights Study
Roles Classification
Biological Role(s): Papio hamadryas metabolite
Any mammalian metabolite produced during a metabolic reaction in Papio hamadryas.
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ChEBI Ontology
Outgoing N-(docosanoyl)heptadecasphingosine-1-phosphocholine (CHEBI:136275) has functional parent C17 sphingosine (CHEBI:74220)
N-(docosanoyl)heptadecasphingosine-1-phosphocholine (CHEBI:136275) has functional parent docosanoic acid (CHEBI:28941)
N-(docosanoyl)heptadecasphingosine-1-phosphocholine (CHEBI:136275) has role Papio hamadryas metabolite (CHEBI:137684)
N-(docosanoyl)heptadecasphingosine-1-phosphocholine (CHEBI:136275) is a sphingomyelin 39:1 (CHEBI:85761)
IUPAC Name
(2S,3R,4E)-2-(docosanoylamino)-3-hydroxyheptadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
Synonyms Sources
N-(docosanoyl)heptadecasphing-4-enine-1-phosphocholine ChEBI
SM(d17:1/22:0) ChEBI
sphingomyelin d17:1/22:0 ChEBI
Manual Xref Database
LMSP03010066 LIPID MAPS
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Registry Number Type Source
20856796 Reaxys Registry Number Reaxys
Last Modified
01 November 2017