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N-Hexanoylsphingosylphosphorylcholine

CAT: 0926-HHA49345-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-HHA49345-02Size:50 mg
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CAS Number
182493-45-4
MDL Number
MFCD01073551
Smiles
CCCCCCCCCCCCCC=CC (C (COP (=O) ([O-]) OCC[N+] (C) (C) C) NC (=O) CCCCC) O
Molecular Formula
C29H59N2O6P
Molecular Weight
562.76 g/mol
Controlled
No

Chemical Information

N-hexanoyl-D-erythro-sphingosylphosphorylcholine

N-hexanoylsphingosine-1-phosphocholine is a sphingomyelin in which the ceramide N-acyl group is specified as hexanoyl. It is functionally related to a hexanoic acid.

CAS Number182493-45-4
PubChem CID46891761
IUPAC Name[(E,2S,3R)-2-(hexanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Molecular FormulaC29H59N2O6P
Molecular Weight562.8
XLogP6.9
Topological Polar Surface Area108
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count26
Heavy Atom Count38
Formal Charge0
Complexity645
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCC)O
InChI
InChI=1S/C29H59N2O6P/c1-6-8-10-11-12-13-14-15-16-17-18-19-21-22-28(32)27(30-29(33)23-20-9-7-2)26-37-38(34,35)36-25-24-31(3,4)5/h21-22,27-28,32H,6-20,23-26H2,1-5H3,(H-,30,33,34,35)/b22-21+/t27-,28+/m0/s1
InChIKey
AHZZHULAOVWYNO-RRKDMDGFSA-N
Chemical Structure
2D Structure
2D structure of N-hexanoyl-D-erythro-sphingosylphosphorylcholine
CAS: 182493-45-4
CID: 46891761
Formula: C29H59N2O6P
MW: 562.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight562.8
XLogP36.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count26
Exact Mass562.41107460
Monoisotopic Mass562.41107460
Topological Polar Surface Area108 Ų
Heavy Atom Count38
Formal Charge0
Complexity645
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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