In-Silico Structure Database (LMISSD)

Common Name
PC(17:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(9Z,12Z-heptadecadienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01011580
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
815.546507
Formula
C47H78NO8P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
DTWMXHHULZZSNB-USQWRIMWSA-N
InChi (Click to copy)
InChI=1S/C47H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h8,10,13-16,19-22,24-25,28,30,34,36,45H,6-7,9,11-12,17-18,23,26-27,29,31-33,35,37-44H2,1-5H3/b10-8-,15-13-,16-14-,21-19-,22-20-,25-24-,30-28-,36-34-/t45-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\C/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 896.41
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 12.98
Molar Refractivity 237.91