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N-(docosanoyl)heptadecasphingosine-1-phosphocholine

Go to external page http://purl.obolibrary.org/obo/CHEBI_136275

A sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of heptadecasphingosine-1-phosphocholine.

Term info

Label

N-(docosanoyl)heptadecasphingosine-1-phosphocholine

Synonyms
  • (2S,3R,4E)-2-(docosanoylamino)-3-hydroxyheptadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
database cross reference
Subsets

3_STAR

IUPAC NAME
(2S,3R,4E)-2-(docosanoylamino)-3-hydroxyheptadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate [ IUPAC ]

charge

0

formula

C44H89N2O6P

has obo namespace

chebi_ontology

has related synonym

N-(docosanoyl)heptadecasphing-4-enine-1-phosphocholine, sphingomyelin d17:1/22:0, SM(d17:1/22:0)

id

CHEBI:136275

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

mass

773.163

monoisotopicmass

772.64583

smiles

C(CCCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]