In-Silico Structure Database (LMISSD)

O H O O O + N P _ O O O
Common Name
PC(O-14:0/18:0)
Systematic Name
1-tetradecyl-2-octadecanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01020015
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
719.582892
Formula
C40H82NO7P
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)
LZRRAULJOVYLHT-LDLOPFEMSA-N
InChi (Click to copy)
InChI=1S/C40H82NO7P/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/h39H,6-38H2,1-5H3/t39-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 790.28
Topological Polar Surface Area 94.12
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 12.80
Molar Refractivity 206.69