In-Silico Structure Database (LMISSD)

Common Name
PC(O-18:0/20:4(5E,8E,11E,14E))
Systematic Name
1-octadecyl-2-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01020100
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
795.614192
Formula
C46H86NO7P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
1-alkyl,2-acylglycerophosphocholines [GP0102]

String Representations

InChiKey (Click to copy)
GBNPCIWXLWZJGA-RIBNYSSJSA-N
InChi (Click to copy)
InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,45H,6-13,15,17-19,21,23-24,26,28-30,32,34-44H2,1-5H3/b16-14+,22-20+,27-25+,33-31+/t45-/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/CCCCC)=O)COCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 883.52
Topological Polar Surface Area 94.12
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 14.24
Molar Refractivity 234.02