In-Silico Structure Database (LMISSD)
Common Name
PG(20:2(11Z,14Z)/20:0)
Systematic Name
1-(11Z,14Z-eicosadienoyl)-2-eicosanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010577
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
830.603688
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
CLRKKXIADVVHLH-SXPGKWTQSA-N
InChi (Click to copy)
InChI=1S/C46H87O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)53-41-44(42-55-57(51,52)54-40-43(48)39-47)56-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,43-44,47-48H,3-10,12,14-16,18,20-42H2,1-2H3,(H,51,52)/b13-11-,19-17-/t43-,44+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
0
Aromatic Rings
0
Rotatable Bonds
46
Van der Waals Molecular Volume
901.53
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
14.45
Molar Refractivity
235.88