In-Silico Structure Database (LMISSD)

Common Name
PC(10:0/18:0)
Systematic Name
1-decanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01010390
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
677.499557
Formula
C36H72NO8P
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)
SFECNOKDRVZBKD-UUWRZZSWSA-N
InChi (Click to copy)
InChI=1S/C36H72NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37(3,4)5)32-42-35(38)28-26-24-22-13-11-9-7-2/h34H,6-33H2,1-5H3/t34-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 727.23
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 10.48
Molar Refractivity 187.88