In-Silico Structure Database (LMISSD)

Common Name
PC(14:0/21:0)
Systematic Name
1-tetradecanoyl-2-heneicosanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01011375
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
775.609107
Formula
C43H86NO8P
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]
Diacylglycerophosphocholines [GP0101]

String Representations

InChiKey (Click to copy)
ZAEASCYIFCXOFJ-VQJSHJPSSA-N
InChi (Click to copy)
InChI=1S/C43H86NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/t41-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 848.33
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 13.21
Molar Refractivity 220.20