In-Silico Structure Database (LMISSD)

O H O O OH P HO O O
Common Name
PA(P-18:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-(1Z-octadecenyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10030050
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
706.493743
Formula
C41H71O7P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
1-(1Z-alkenyl),2-acylglycerophosphates [GP1003]

String Representations

InChiKey (Click to copy)
DLZIYGQSCLNDNH-YJTAEOFMSA-N
InChi (Click to copy)
InChI=1S/C41H71O7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(42)48-40(39-47-49(43,44)45)38-46-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,35,37,40H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-34,36,38-39H2,1-2H3,(H2,43,44,45)/b7-5-,13-11-,19-17-,24-22-,30-28-,37-35-/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)CO/C=C\CCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 780.74
Topological Polar Surface Area 102.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 13.53
Molar Refractivity 207.42