In-Silico Structure Database (LMISSD)

Common Name
PA(18:1(9Z)/7:1(5E)(4OH,7Ke))
Systematic Name
1-(9Z-octadecenoyl)-2-(4-hydroxy-7-oxo-5E-heptenoyl)-sn-glycero-3-phosphate
LM ID
LMGP20070027
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
576.306338
Formula
C28H49O10P
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphates [GP2007]

String Representations

InChiKey (Click to copy)
YPUMXOJPZSOXNO-OFUPOGHISA-N
InChi (Click to copy)
InChI=1S/C28H49O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(31)36-23-26(24-37-39(33,34)35)38-28(32)21-20-25(30)18-17-22-29/h9-10,17-18,22,25-26,30H,2-8,11-16,19-21,23-24H2,1H3,(H2,33,34,35)/b10-9-,18-17+/t25?,26-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCC(O)/C=C/C=O)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 0
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 587.49
Topological Polar Surface Area 156.66
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 6.97
Molar Refractivity 150.46