In-Silico Structure Database (LMISSD)
Common Name
PS(P-18:0/14:1(9Z))
Systematic Name
1-(1Z-octadecenyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03030031
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
717.494472
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
1-(1Z-alkenyl),2-acylglycerophosphoserines [GP0303]
String Representations
InChiKey (Click to copy)
YNBXSSOSCSLEHH-BAZVANJSSA-N
InChi (Click to copy)
InChI=1S/C38H72NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-45-32-35(33-46-49(43,44)47-34-36(39)38(41)42)48-37(40)30-28-26-24-22-20-14-12-10-8-6-4-2/h10,12,29,31,35-36H,3-9,11,13-28,30,32-34,39H2,1-2H3,(H,41,42)(H,43,44)/b12-10-,31-29-/t35-,36+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)CO/C=C\CCCCCCCCCCCCCCCC)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
49
Rings
0
Aromatic Rings
0
Rotatable Bonds
38
Van der Waals Molecular Volume
765.34
Topological Polar Surface Area
154.61
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
11.92
Molar Refractivity
200.58