In-Silico Structure Database (LMISSD)

O H O O O + N P _ O O O
Common Name
PC(O-14:0/18:2(9Z,12Z))
Systematic Name
1-tetradecyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01020017
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
715.551592
Formula
C40H78NO7P
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)
IWGRIIUADPXTSC-UESLNCBNSA-N
InChi (Click to copy)
InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-40(42)48-39(38-47-49(43,44)46-36-34-41(3,4)5)37-45-35-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,39H,6-13,15,17-19,22-38H2,1-5H3/b16-14-,21-20-/t39-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 785.00
Topological Polar Surface Area 94.12
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 12.35
Molar Refractivity 206.51