In-Silico Structure Database (LMISSD)
Common Name
PS(O-18:0/18:3(6Z,9Z,12Z))
Systematic Name
1-octadecyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03020029
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
771.541422
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
1-alkyl,2-acylglycerophosphoserines [GP0302]
String Representations
InChiKey (Click to copy)
BMPKLXCOXSLWJV-XAHPBBGWSA-N
InChi (Click to copy)
InChI=1S/C42H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,39-40H,3-11,13,15-17,19,21-23,25,27-38,43H2,1-2H3,(H,45,46)(H,47,48)/b14-12-,20-18-,26-24-/t39-,40+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCCCCCCCCCC)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
0
Aromatic Rings
0
Rotatable Bonds
41
Van der Waals Molecular Volume
831.90
Topological Polar Surface Area
154.61
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
13.19
Molar Refractivity
219.70