In-Silico Structure Database (LMISSD)
Common Name
PS(17:2(9Z,12Z)/16:1(9Z))
Systematic Name
1-(9Z,12Z-heptadecadienoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010285
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
743.473737
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
Diacylglycerophosphoserines [GP0301]
String Representations
InChiKey (Click to copy)
CXLMRJXVZCUSBO-RHTGNEBZSA-N
InChi (Click to copy)
InChI=1S/C39H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h9,11,14-17,35-36H,3-8,10,12-13,18-34,40H2,1-2H3,(H,43,44)(H,45,46)/b11-9-,16-14-,17-15-/t35-,36+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
51
Rings
0
Aromatic Rings
0
Rotatable Bonds
38
Van der Waals Molecular Volume
786.15
Topological Polar Surface Area
171.68
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
11.27
Molar Refractivity
205.50