In-Silico Structure Database (LMISSD)
Common Name
PS(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-(1Z-hexadecenyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03030022
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
765.494472
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
1-(1Z-alkenyl),2-acylglycerophosphoserines [GP0303]
String Representations
InChiKey (Click to copy)
RSBNBTAGNMMFRQ-SDKIDOJOSA-N
InChi (Click to copy)
InChI=1S/C42H72NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(44)52-39(37-50-53(47,48)51-38-40(43)42(45)46)36-49-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,33,35,39-40H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-32,34,36-38,43H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,13-11-,19-17-,22-21-,28-26-,35-33-/t39-,40+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)CO/C=C\CCCCCCCCCCCCCC)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
0
Aromatic Rings
0
Rotatable Bonds
38
Van der Waals Molecular Volume
823.98
Topological Polar Surface Area
154.61
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
12.58
Molar Refractivity
218.67