In-Silico Structure Database (LMISSD)
Common Name
PS(18:1(9Z)/17:2(9Z,12Z))
Systematic Name
1-(9Z-octadecenoyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010329
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
771.505037
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
Diacylglycerophosphoserines [GP0301]
String Representations
InChiKey (Click to copy)
NHKUDVDQKGMHOT-JUWABIDKSA-N
InChi (Click to copy)
InChI=1S/C41H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-39(43)49-34-37(35-50-53(47,48)51-36-38(42)41(45)46)52-40(44)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h10,12,16-19,37-38H,3-9,11,13-15,20-36,42H2,1-2H3,(H,45,46)(H,47,48)/b12-10-,18-16-,19-17-/t37-,38+/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(CCCCCCC/C=C\CCCCCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
0
Aromatic Rings
0
Rotatable Bonds
40
Van der Waals Molecular Volume
820.75
Topological Polar Surface Area
171.68
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
12.05
Molar Refractivity
214.73