In-Silico Structure Database (LMISSD)
Common Name
PS(O-18:0/20:2(11Z,14Z))
Systematic Name
1-octadecyl-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03020035
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
801.588372
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
1-alkyl,2-acylglycerophosphoserines [GP0302]
String Representations
InChiKey (Click to copy)
IYLRTDUPLKAOIS-KVIBDXDUSA-N
InChi (Click to copy)
InChI=1S/C44H84NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,41-42H,3-10,12,14-16,18,20-40,45H2,1-2H3,(H,47,48)(H,49,50)/b13-11-,19-17-/t41-,42+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCCCCCCCCCC)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
0
Aromatic Rings
0
Rotatable Bonds
44
Van der Waals Molecular Volume
869.14
Topological Polar Surface Area
154.61
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
14.20
Molar Refractivity
229.02