In-Silico Structure Database (LMISSD)

Common Name
PC(14:1(9Z)/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-(9Z-tetradecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01011401
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
751.515207
Formula
C42H74NO8P
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)
QVSPZSNXLLWRIJ-UFHOOPDGSA-N
InChi (Click to copy)
InChI=1S/C42H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h13-16,19-20,22-23,27,29,40H,6-12,17-18,21,24-26,28,30-39H2,1-5H3/b15-13-,16-14-,20-19-,23-22-,29-27-/t40-/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)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 817.83
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 11.70
Molar Refractivity 215.11