In-Silico Structure Database (LMISSD)

Common Name
PC(21:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-heneicosanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01011975
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
849.624757
Formula
C49H88NO8P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
Diacylglycerophosphocholines [GP0101]

String Representations

InChiKey (Click to copy)
MUSYONVWIPDOHN-DCPDVVLWSA-N
InChi (Click to copy)
InChI=1S/C49H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3,4)5)58-49(52)42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,28,30,34,36,47H,6-8,10,12-14,16,18-20,22,24-27,29,31-33,35,37-46H2,1-5H3/b11-9-,17-15-,23-21-,30-28-,36-34-/t47-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 938.93
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 14.43
Molar Refractivity 247.43