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N-Docosahexaenoic Sphingomyelin

CAT: 1596-AR-S10721-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-S10721-01Size:10 Units
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CAS Number
218608-41-4
Molecular Formula
C45H79N2O6P
Molecular Weight
775.11
API Name
Sphingolipid

Chemical Information

N-Docosahexaenoic sphingomyelin
CAS Number218608-41-4
PubChem CID131700547
IUPAC Name[(E,3S)-2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Molecular FormulaC45H79N2O6P
Molecular Weight775.1
XLogP11.3
Topological Polar Surface Area108
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count36
Heavy Atom Count54
Formal Charge0
Complexity1140
SMILES
CCCCCCCCCCCCC/C=C/[C@@H](C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O
InChI
InChI=1S/C45H79N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35-36,38,43-44,48H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,37,39-42H2,1-5H3,(H-,46,49,50,51)/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33-,38-36+/t43?,44-/m0/s1
InChIKey
MUOHCZJDMNPDLS-GROXNLSTSA-N
Chemical Structure
2D Structure
2D structure of N-Docosahexaenoic sphingomyelin
CAS: 218608-41-4
CID: 131700547
Formula: C45H79N2O6P
MW: 775.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight775.1
XLogP311.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count36
Exact Mass774.56757524
Monoisotopic Mass774.56757524
Topological Polar Surface Area108 Ų
Heavy Atom Count54
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count7
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
272902-01N-Docosahexaenoic sphingomyelin
HY-141629-01N-Palmitoyl-D-sphingomyelin
sc-301253N- (NBD-Aminolauroyl) sphingomyelin
HY-141629S1N-Palmitoyl-D-sphingomyelin-13C
HY-141629SN-Palmitoyl-D-sphingomyelin-d31
HY-141629S2-01N-Palmitoyl-D-sphingomyelin-d9
141645Neutral Sphingomyelinase (NSMASE, SMPD2, N-SMase, ISC1, Neutral Sphingomyelin Phosphodiesterase, Sphingomyelin Phosphodiesterase 2, Neutral Membrane)
133578SMPD2 (Sphingomyelin Phosphodiesterase 2, Lyso-platelet-activating Factor-phospholipase C, Lyso-PAF-PLC, N-SMase, nSMase, Neutral Sphingomyelinase)
225937-01SMPD2 (ISC1, Lyso platelet Activating Factor phospholipase C, Lyso-PAF-PLC, Lyso-platelet-Activating Factor-phospholipase C, N-SMase, Neutral sphingomyelinase, NSMA, nSMase, NSMASE1, Smpd2, Sphingomyelin phosphodiesterase 2, Sphingomyelin phosphodiesterase 2, neutral Membrane (neutral sphingomyelinase) ) discontinued
HY-W744780-01Docosahexaenoic acid N-succinimide

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