In-Silico Structure Database (LMISSD)

O H O O O + N P _ O O O
Common Name
PC(O-14:0/16:1(9Z))
Systematic Name
1-tetradecyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01020014
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
689.535942
Formula
C38H76NO7P
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)
ZCNUNZUDXNSNRZ-WTWBAFHPSA-N
InChi (Click to copy)
InChI=1S/C38H76NO7P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-38(40)46-37(36-45-47(41,42)44-34-32-39(3,4)5)35-43-33-30-28-26-24-22-19-17-15-13-11-9-7-2/h16,18,37H,6-15,17,19-36H2,1-5H3/b18-16-/t37-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 753.04
Topological Polar Surface Area 94.12
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 11.79
Molar Refractivity 197.37