In-Silico Structure Database (LMISSD)

Common Name
PC(12:0/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-dodecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01011332
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)
QCEOZLZDVRAOAE-PDJBGJHMSA-N
InChi (Click to copy)
InChI=1S/C40H72NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-15-13-11-9-7-2/h14,16,18-19,21-22,25,27,38H,6-13,15,17,20,23-24,26,28-37H2,1-5H3/b16-14-,19-18-,22-21-,27-25-/t38-/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(CCCCCCCCCCC)=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