In-Silico Structure Database (LMISSD)

Common Name
PC(16:0/5:0(5Ke))
Systematic Name
1-hexadecanoyl-2-(5-oxo-valeroyl)-sn-glycero-3-phosphocholine
LM ID
LMGP20010005
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
593.369272
Formula
C29H56NO9P
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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]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]

String Representations

InChiKey (Click to copy)
RKIDALSACBQVTN-HHHXNRCGSA-N
InChi (Click to copy)
InChI=1S/C29H56NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(32)36-25-27(39-29(33)21-18-19-23-31)26-38-40(34,35)37-24-22-30(2,3)4/h23,27H,5-22,24-26H2,1-4H3/t27-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC=O)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 612.28
Topological Polar Surface Area 128.26
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 10
logP 6.93
Molar Refractivity 155.95