In-Silico Structure Database (LMISSD)

O O H O O OH P HO O O
Common Name
PA(20:3(8Z,11Z,14Z)/21:0)
Systematic Name
1-(8Z,11Z,14Z-eicosatrienoyl)-2-heneicosanoyl-sn-glycero-3-phosphate
LM ID
LMGP10010612
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
768.566908
Formula
C44H81O8P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]

String Representations

InChiKey (Click to copy)
SPMGTTAZBQWIGQ-NDLPAHADSA-N
InChi (Click to copy)
InChI=1S/C44H81O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)49)40-50-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,42H,3-11,13,15-17,19,21-23,25,27-41H2,1-2H3,(H2,47,48,49)/b14-12-,20-18-,26-24-/t42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 846.71
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 14.55
Molar Refractivity 221.95