In-Silico Structure Database (LMISSD)

Common Name
PS(16:0/5:0(5Ke))
Systematic Name
1-hexadecanoyl-2-(5-oxo-valeroyl)-sn-glycero-3-phosphoserine
LM ID
LMGP20040015
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
595.312152
Formula
C27H50NO11P
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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 glycerophosphoserines [GP2004]

String Representations

InChiKey (Click to copy)
WKTXKVFIBCEKJI-RPWUZVMVSA-N
InChi (Click to copy)
InChI=1S/C27H50NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(30)36-20-23(39-26(31)18-15-16-19-29)21-37-40(34,35)38-22-24(28)27(32)33/h19,23-24H,2-18,20-22,28H2,1H3,(H,32,33)(H,34,35)/t23-,24+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCC=O)=O)COC(CCCCCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 592.62
Topological Polar Surface Area 188.75
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 12
logP 6.44
Molar Refractivity 150.76