In-Silico Structure Database (LMISSD)
Common Name
PS(P-16:0/21:0)
Systematic Name
1-(1Z-hexadecenyl)-2-heneicosanoyl-sn-glycero-3-phosphoserine
LM ID
LMGP03030023
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
789.588372
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
1-(1Z-alkenyl),2-acylglycerophosphoserines [GP0303]
String Representations
InChiKey (Click to copy)
WTSCSBGIKLYSQE-BXVFSVMNSA-N
InChi (Click to copy)
InChI=1S/C43H84NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-42(45)53-40(38-51-54(48,49)52-39-41(44)43(46)47)37-50-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h34,36,40-41H,3-33,35,37-39,44H2,1-2H3,(H,46,47)(H,48,49)/b36-34-/t40-,41+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCC)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
0
Aromatic Rings
0
Rotatable Bonds
44
Van der Waals Molecular Volume
854.48
Topological Polar Surface Area
154.61
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
14.09
Molar Refractivity
223.76