In-Silico Structure Database (LMISSD)

Common Name
PC(20:3(8Z,11Z,14Z)/19:0)
Systematic Name
1-(8Z,11Z,14Z-eicosatrienoyl)-2-nonadecanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01011883
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
825.624757
Formula
C47H88NO8P
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)
FXTMIFHBTTYODI-QFRLPLQVSA-N
InChi (Click to copy)
InChI=1S/C47H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,26-27,45H,6-13,15,17-19,21,23-25,28-44H2,1-5H3/b16-14-,22-20-,27-26-/t45-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCC)=O)COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 909.61
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 14.10
Molar Refractivity 238.38