In-Silico Structure Database (LMISSD)
Common Name
PS(20:4(5Z,8Z,11Z,14Z)/21:0)
Systematic Name
1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-heneicosanoyl-sn-glycero-3-phosphoserine
LM ID
LMGP03010643
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
853.583287
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
Diacylglycerophosphoserines [GP0301]
String Representations
InChiKey (Click to copy)
YACAHTGMGBCAQA-CQGPZNNBSA-N
InChi (Click to copy)
InChI=1S/C47H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,43-44H,3-11,13,15-17,19,21-23,25,27-29,31,33-42,48H2,1-2H3,(H,51,52)(H,53,54)/b14-12-,20-18-,26-24-,32-30-/t43-,44+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
59
Rings
0
Aromatic Rings
0
Rotatable Bonds
45
Van der Waals Molecular Volume
921.91
Topological Polar Surface Area
171.68
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
14.16
Molar Refractivity
242.34