In-Silico Structure Database (LMISSD)
Common Name
PS(O-20:0/17:2(9Z,12Z))
Systematic Name
1-eicosyl-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03020050
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
787.572722
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
1-alkyl,2-acylglycerophosphoserines [GP0302]
String Representations
InChiKey (Click to copy)
HEFIDLBEXCAEKU-ZLOAVCHFSA-N
InChi (Click to copy)
InChI=1S/C43H82NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-50-37-40(38-51-54(48,49)52-39-41(44)43(46)47)53-42(45)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h10,12,16,18,40-41H,3-9,11,13-15,17,19-39,44H2,1-2H3,(H,46,47)(H,48,49)/b12-10-,18-16-/t40-,41+/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)COCCCCCCCCCCCCCCCCCCCC)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
0
Aromatic Rings
0
Rotatable Bonds
43
Van der Waals Molecular Volume
851.84
Topological Polar Surface Area
154.61
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
13.81
Molar Refractivity
224.41