In-Silico Structure Database (LMISSD)

Common Name
PA(O-20:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-eicosyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10020069
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
766.587643
Formula
C45H83O7P
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)
CQZWFFADRVQCKP-SANZOQRGSA-N
InChi (Click to copy)
InChI=1S/C45H83O7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-45(46)52-44(43-51-53(47,48)49)42-50-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23-24,28,30,44H,3-10,12,14-16,18,20-22,25-27,29,31-43H2,1-2H3,(H2,47,48,49)/b13-11-,19-17-,24-23-,30-28-/t44-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 855.22
Topological Polar Surface Area 102.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 15.47
Molar Refractivity 226.82