In-Silico Structure Database (LMISSD)

Common Name
PC(O-16:0/19:0)
Systematic Name
1-hexadecyl-2-nonadecanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01020044
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
761.629842
Formula
C43H88NO7P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
JSUKODYFWIPWCD-HUESYALOSA-N
InChi (Click to copy)
InChI=1S/C43H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44(3,4)5)40-48-38-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 842.18
Topological Polar Surface Area 94.12
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 13.97
Molar Refractivity 220.55