chempirical

Sphingomyelins

C24H50N2O6P+CAS 85187-10-6493.65 g/mol

Open in Covalent MOL file
OPOHOON+NHOOH
AlcoholAlkeneAmidePhosphateQuaternary ammonium

Properties

Molecular formula
C24H50N2O6P+
Molar mass
493.65 g/mol
Exact mass
493.3406 Da
logP
4.56Crippen estimate
Polar surface area
105.1 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
23
Stereocentres
R, Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
85187-10-6
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC=O)O
InChIKey
LRYZPFWEZHSTHD-HEFFAWAOSA-O
InChI
InChI=1S/C24H49N2O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)23(25-22-27)21-32-33(29,30)31-20-19-26(2,3)4/h17-18,22-24,28H,5-16,19-21H2,1-4H3,(H-,25,27,29,30)/p+1/b18-17+/t23-,24+/m0/s1

Weigh it out

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

Names and synonyms

8 names
  • Sphingomyelin
  • Phosphingosides
  • Phosphatides, sphingosine-contg.
  • Ceramides, 1-(dihydrogen phosphates), monoesters with choline hydroxide, inner salts
  • Lipoid E-SM
  • Coatsome NM 70
  • Milk ceramide 4G
  • Ceramide BT

Work with Sphingomyelins

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

Adenosine deaminase9026-93-152 % similar N-Stearoylsphingomyelin58909-84-547 % similar Sphingosine-1-phosphate26993-30-645 % similar 1-Oleoyl-sn-glycero-3-phosphocholine19420-56-541 % similar Dicetyl phosphate2197-63-939 % similar 1,2-Dioleoyl-sn-glycerophosphoethanolamine4004-05-138 % similar 1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine26853-31-637 % similar 1,2-Dioleoyl-sn-glycero-3-phosphocholine4235-95-437 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook