In-Silico Structure Database (LMISSD)

Common Name
PC(18:1(9Z)/5:0(5Ke))
Systematic Name
1-(9Z-octadecenoyl)-2-(5-oxo-valeroyl)-sn-glycero-3-phosphocholine
LM ID
LMGP20010028
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
619.384922
Formula
C31H58NO9P
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]

String Representations

InChiKey (Click to copy)
QIJHXUVSEDYOIU-BKAVPCLVSA-N
InChi (Click to copy)
InChI=1S/C31H58NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30(34)38-27-29(41-31(35)23-20-21-25-33)28-40-42(36,37)39-26-24-32(2,3)4/h12-13,25,29H,5-11,14-24,26-28H2,1-4H3/b13-12-/t29-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC=O)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 644.24
Topological Polar Surface Area 128.26
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 10
logP 7.48
Molar Refractivity 165.09