In-Silico Structure Database (LMISSD)
Common Name
PS(18:3(9Z,12Z,15Z)/12:0)
Systematic Name
1-(9Z,12Z,15Z-octadecatrienoyl)-2-dodecanoyl-sn-glycero-3-phosphoserine
LM ID
LMGP03010397
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
701.426787
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
Diacylglycerophosphoserines [GP0301]
String Representations
InChiKey (Click to copy)
BGEXYDXACOPMRE-PVNISGDCSA-N
InChi (Click to copy)
InChI=1S/C36H64NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-34(38)44-29-32(30-45-48(42,43)46-31-33(37)36(40)41)47-35(39)28-26-24-22-19-12-10-8-6-4-2/h5,7,11,13,15-16,32-33H,3-4,6,8-10,12,14,17-31,37H2,1-2H3,(H,40,41)(H,42,43)/b7-5-,13-11-,16-15-/t32-,33+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
48
Rings
0
Aromatic Rings
0
Rotatable Bonds
35
Van der Waals Molecular Volume
734.25
Topological Polar Surface Area
171.68
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
10.09
Molar Refractivity
191.64