In-Silico Structure Database (LMISSD)

O HO O O O O H O O + N P _ O O
Common Name
PC(16:0/4:0(4OH,4Ke))
Systematic Name
1-hexadecanoyl-2-succinyl-sn-glycero-3-phosphocholine
LM ID
LMGP20010022
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
595.348537
Formula
C28H54NO10P
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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)
GEUVQGBCEQLWKK-RUZDIDTESA-N
InChi (Click to copy)
InChI=1S/C28H54NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(32)36-23-25(39-28(33)20-19-26(30)31)24-38-40(34,35)37-22-21-29(2,3)4/h25H,5-24H2,1-4H3,(H-,30,31,34,35)/t25-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC(=O)O)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 29
Van der Waals Molecular Volume 603.77
Topological Polar Surface Area 148.49
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 11
logP 6.42
Molar Refractivity 152.90