In-Silico Structure Database (LMISSD)

Common Name
PS(16:0/4:0(4OH,4Ke))
Systematic Name
1-hexadecanoyl-2-succinyl-sn-glycero-3-phosphoserine
LM ID
LMGP20040018
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
597.291417
Formula
C26H48NO12P
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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)
NVHKBSKYGPFWOE-YADHBBJMSA-N
InChi (Click to copy)
InChI=1S/C26H48NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(30)36-18-21(39-25(31)17-16-23(28)29)19-37-40(34,35)38-20-22(27)26(32)33/h21-22H,2-20,27H2,1H3,(H,28,29)(H,32,33)(H,34,35)/t21-,22+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC(=O)O)=O)COC(CCCCCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 29
Van der Waals Molecular Volume 584.11
Topological Polar Surface Area 208.98
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 13
logP 5.93
Molar Refractivity 147.72