In-Silico Structure Database (LMISSD)
Common Name
PS(18:2(9Z,12Z)/18:0)
Systematic Name
1-(9Z,12Z-octadecadienoyl)-2-octadecanoyl-sn-glycero-3-phosphoserine
LM ID
LMGP03010876
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
787.536337
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
Diacylglycerophosphoserines [GP0301]
String Representations
InChiKey (Click to copy)
NCKDTPGQKVQFRG-GRBMJLGZSA-N
InChi (Click to copy)
InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,38-39H,3-10,12,14-16,18,20-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11-,19-17-/t38-,39+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
0
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
840.69
Topological Polar Surface Area
171.68
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
12.66
Molar Refractivity
219.44