In-Silico Structure Database (LMISSD)

Common Name
PS(16:0/4:0(4Ke))
Systematic Name
1-hexadecanoyl-2-(4-oxobutyryl)-sn-glycero-3-phosphoserine
LM ID
LMGP20040017
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
581.296502
Formula
C26H48NO11P
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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 glycerophosphoserines [GP2004]

String Representations

InChiKey (Click to copy)
IMHWZIBEXZSLHP-PKTZIBPZSA-N
InChi (Click to copy)
InChI=1S/C26H48NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-24(29)35-19-22(38-25(30)17-15-18-28)20-36-39(33,34)37-21-23(27)26(31)32/h18,22-23H,2-17,19-21,27H2,1H3,(H,31,32)(H,33,34)/t22-,23+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC=O)=O)COC(CCCCCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 0
Aromatic Rings 0
Rotatable Bonds 29
Van der Waals Molecular Volume 575.32
Topological Polar Surface Area 188.75
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 12
logP 6.04
Molar Refractivity 146.15