In-Silico Structure Database (LMISSD)

Common Name
PC(13:0/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-tridecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01011356
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)
YJBCBZVRGHSHHA-UQBZESFBSA-N
InChi (Click to copy)
InChI=1S/C41H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-17-15-13-11-9-7-2/h14,16,19-20,22-23,26,28,39H,6-13,15,17-18,21,24-25,27,29-38H2,1-5H3/b16-14-,20-19-,23-22-,28-26-/t39-/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(CCCCCCCCCCCC)=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