In-Silico Structure Database (LMISSD)

Common Name
PA(18:1(9Z)/7:1(5E)(4OH,7OH,7Ke))
Systematic Name
1-(9Z-octadecenoyl)-2-(4-hydroxy-6-carboxy-5E-hexenoyl)-sn-glycero-3-phosphate
LM ID
LMGP20070028
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
592.301253
Formula
C28H49O11P
Download as...
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 glycerophosphates [GP2007]

String Representations

InChiKey (Click to copy)
KJJLHODISVPYJS-ZQCKIKKESA-N
InChi (Click to copy)
InChI=1S/C28H49O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(32)37-22-25(23-38-40(34,35)36)39-28(33)21-19-24(29)18-20-26(30)31/h9-10,18,20,24-25,29H,2-8,11-17,19,21-23H2,1H3,(H,30,31)(H2,34,35,36)/b10-9-,20-18+/t24?,25-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCC(O)/C=C/C(=O)O)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 596.28
Topological Polar Surface Area 176.89
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 11
logP 6.85
Molar Refractivity 152.03