In-Silico Structure Database (LMISSD)

Common Name
PC(O-16:0/18:3(9Z,12Z,15Z))
Systematic Name
1-hexadecyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01020042
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
741.567242
Formula
C42H80NO7P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
1-alkyl,2-acylglycerophosphocholines [GP0102]

String Representations

InChiKey (Click to copy)
AZHDIOOLUSYGPE-CAPSFDDTSA-N
InChi (Click to copy)
InChI=1S/C42H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,41H,6-7,9,11-13,15,17-19,21,23-40H2,1-5H3/b10-8-,16-14-,22-20-/t41-/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)COCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 816.96
Topological Polar Surface Area 94.12
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 12.90
Molar Refractivity 215.65