In-Silico Structure Database (LMISSD)
Common Name
PS(16:0/17:2(9Z,12Z))
Systematic Name
1-hexadecanoyl-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010195
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
745.489387
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
Diacylglycerophosphoserines [GP0301]
String Representations
InChiKey (Click to copy)
CJVWKMCHQAVGSE-AFPJAYEISA-N
InChi (Click to copy)
InChI=1S/C39H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(42)50-35(33-48-51(45,46)49-34-36(40)39(43)44)32-47-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,35-36H,3-8,10,12-14,16,18-34,40H2,1-2H3,(H,43,44)(H,45,46)/b11-9-,17-15-/t35-,36+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCCCCCCCCCCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
51
Rings
0
Aromatic Rings
0
Rotatable Bonds
39
Van der Waals Molecular Volume
788.79
Topological Polar Surface Area
171.68
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
11.49
Molar Refractivity
205.59