chempirical

N-Stearoylsphingomyelin

C41H83N2O6PCAS 58909-84-5731.10 g/mol

Open in Covalent MOL file
OHOPOO−ON+NHO
AlcoholAlkenePhosphateQuaternary ammonium

Properties

Molecular formula
C41H83N2O6P
Molar mass
731.10 g/mol
Exact mass
730.5989 Da
logP
11.40Crippen estimate
Polar surface area
111.4 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
38
Stereocentres
R, Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
58909-84-5
SMILES
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCCCCCCC
InChIKey
LKQLRGMMMAHREN-YJFXYUILSA-N
InChI
InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m0/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • 3,5-Dioxa-8-aza-4-phosphahexacosan-1-aminium, 4-hydroxy-7-[(1R,2E)-1-hydroxy-2-hexadecen-1-yl]-N,N,N-trimethyl-9-oxo-, inner salt, 4-oxide, (7S)-
  • 3,5-Dioxa-8-aza-4-phosphahexacosan-1-aminium, 4-hydroxy-7-(1-hydroxy-2-hexadecenyl)-N,N,N-trimethyl-9-oxo-, inner salt, 4-oxide, [R-[R*,S*-(E)]]-
  • 3,5-Dioxa-8-aza-4-phosphahexacosan-1-aminium, 4-hydroxy-7-[(1R,2E)-1-hydroxy-2-hexadecenyl]-N,N,N-trimethyl-9-oxo-, inner salt, 4-oxide, (7S)-
  • N-Stearoylsphingosine-1-phosphocholine
  • N-Stearoyl-D-erythro-sphingosylphosphorylcholine
  • C18-Sphingomyelin
  • Sphingomyelin 18:0
  • Stearoylsphingomyelin

Work with N-Stearoylsphingomyelin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

C8-Ceramide74713-59-056 % similar 1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine26853-31-654 % similar 1,2-Dioleoyl-sn-glycero-3-phosphocholine4235-95-454 % similar 3,5,8-Trioxa-4-phosphahexacos-17-en-1-aminium, 4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxododecyl)oxy]methyl]-, inner salt, 4-oxide, [R-(Z)]-91917-72-554 % similar 1-Palmitoyl-sn-glycero-3-phosphocholine17364-16-854 % similar 1-Stearoyl-sn-glycero-3-phosphocholine19420-57-654 % similar 1-Myristoyl-sn-glycero-3-phosphocholine20559-16-454 % similar 1-Lauroyl-2-hydroxy-sn-glycero-3-phosphocholine20559-18-654 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook