In-Silico Structure Database (LMISSD)

Common Name
PC(18:4(6Z,9Z,12Z,15Z)/15:0)
Systematic Name
1-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-2-pentadecanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01011704
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
739.515207
Formula
C41H74NO8P
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)
GEVCEBBGQDFGAB-XCDIZZMZSA-N
InChi (Click to copy)
InChI=1S/C41H74NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-26-23-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,24-25,39H,6-7,9,11-13,15,17-19,22-23,26-38H2,1-5H3/b10-8-,16-14-,21-20-,25-24-/t39-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 803.17
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 11.53
Molar Refractivity 210.59