In-Silico Structure Database (LMISSD)

Common Name
PC(20:4(5Z,8Z,11Z,14Z)/17:1(9Z))
Systematic Name
1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-(9Z-heptadecenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01011905
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
793.562157
Formula
C45H80NO8P
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)
ZWOLNFDTQBZTJY-WTAGAZKSSA-N
InChi (Click to copy)
InChI=1S/C45H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-25-21-19-17-15-13-11-9-7-2/h14,16,19-22,24,26,29,31,43H,6-13,15,17-18,23,25,27-28,30,32-42H2,1-5H3/b16-14-,21-19-,22-20-,26-24-,31-29-/t43-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 869.73
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 12.87
Molar Refractivity 228.96