In-Silico Structure Database (LMISSD)

Common Name
PC(18:4(6Z,9Z,12Z,15Z)/13:0)
Systematic Name
1-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-2-tridecanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01011701
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
711.483907
Formula
C39H70NO8P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
GJZVAJUBVLTZIK-XJFRHSQESA-N
InChi (Click to copy)
InChI=1S/C39H70NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-24-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-23-17-15-13-11-9-7-2/h8,10,14,16,19-20,22,24,37H,6-7,9,11-13,15,17-18,21,23,25-36H2,1-5H3/b10-8-,16-14-,20-19-,24-22-/t37-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 768.57
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 10.75
Molar Refractivity 201.35