In-Silico Structure Database (LMISSD)

O H O O OH P HO O O
Common Name
PA(O-18:0/22:2(13Z,16Z))
Systematic Name
1-octadecyl-2-(13Z,16Z-docosadienoyl)-sn-glycero-3-phosphate
LM ID
LMGP10020040
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
742.587643
Formula
C43H83O7P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
1-alkyl,2-acylglycerophosphates [GP1002]

String Representations

InChiKey (Click to copy)
RZQXPTWDEMDRAH-GZHHDXNOSA-N
InChi (Click to copy)
InChI=1S/C43H83O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(44)50-42(41-49-51(45,46)47)40-48-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42H,3-10,12,14-16,18,20-41H2,1-2H3,(H2,45,46,47)/b13-11-,19-17-/t42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 825.90
Topological Polar Surface Area 102.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 15.14
Molar Refractivity 217.77