In-Silico Structure Database (LMISSD)

Common Name
PG(17:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(9Z,12Z-heptadecadienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010307
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
804.494138
Formula
C45H73O10P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]

String Representations

InChiKey (Click to copy)
MJLCCZPQHPZXBQ-YDVBBDQZSA-N
InChi (Click to copy)
InChI=1S/C45H73O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,25,27,31,33,42-43,46-47H,3-4,6,8-9,14-15,20,23-24,26,28-30,32,34-41H2,1-2H3,(H,50,51)/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,27-25-,33-31-/t42-,43+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\C/C=C\CCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 868.39
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 12.71
Molar Refractivity 230.70