In-Silico Structure Database (LMISSD)

Common Name
PC(20:4(5Z,8Z,11Z,14Z)/14:0)
Systematic Name
1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01011899
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
753.530857
Formula
C42H76NO8P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

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

String Representations

InChiKey (Click to copy)
KMZWZYBLPBQHMP-PVHGPNMRSA-N
InChi (Click to copy)
InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h14,16,19-20,22-23,26,28,40H,6-13,15,17-18,21,24-25,27,29-39H2,1-5H3/b16-14-,20-19-,23-22-,28-26-/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 820.47
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 11.92
Molar Refractivity 215.20