In-Silico Structure Database (LMISSD)
Common Name
PS(16:1(9Z)/22:0)
Systematic Name
1-(9Z-hexadecenoyl)-2-docosanoyl-sn-glycero-3-phosphoserine
LM ID
LMGP03010222
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
817.583287
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
Diacylglycerophosphoserines [GP0301]
String Representations
InChiKey (Click to copy)
SGXZEEXNPGEKSF-ZOMJBIPJSA-N
InChi (Click to copy)
InChI=1S/C44H84NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h14,16,40-41H,3-13,15,17-39,45H2,1-2H3,(H,48,49)(H,50,51)/b16-14-/t40-,41+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
0
Aromatic Rings
0
Rotatable Bonds
45
Van der Waals Molecular Volume
877.93
Topological Polar Surface Area
171.68
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
13.66
Molar Refractivity
228.77