In-Silico Structure Database (LMISSD)

Common Name
PC(14:0/18:4(9E,11E,13E,15E))
Systematic Name
1-tetradecanoyl-2-(9E,11E,13E,15E-octadecatetraenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01010500
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
725.499557
Formula
C40H72NO8P
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)
BWFPYNMSENEWJT-DXTUFRDPSA-N
InChi (Click to copy)
InChI=1S/C40H72NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h8,10,12,14,16,18-20,38H,6-7,9,11,13,15,17,21-37H2,1-5H3/b10-8+,14-12+,18-16+,20-19+/t38-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)COC(CCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 785.87
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 11.14
Molar Refractivity 205.97