In-Silico Structure Database (LMISSD)

Common Name
PC(20:5(5Z,8Z,11Z,14Z,17Z)/21:0)
Systematic Name
1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-heneicosanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01011950
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)
HMJDXQRQCLBIME-BVWWTNGZSA-N
InChi (Click to copy)
InChI=1S/C49H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3,4)5)45-55-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,33,35,47H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-46H2,1-5H3/b11-9-,17-15-,23-21-,29-27-,35-33-/t47-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=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