In-Silico Structure Database (LMISSD)
Common Name
PS(18:1(9Z)/8:1(6E)(5Ke,8Ke))
Systematic Name
1-(9Z-octadecenoyl)-2-(5,8-dioxo-6E-octenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP20040029
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
675.338367
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoserines [GP2004]
String Representations
InChiKey (Click to copy)
JWSLONXEOIUDBS-RUNYOZRHSA-N
InChi (Click to copy)
InChI=1S/C32H54NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30(36)42-24-28(25-43-46(40,41)44-26-29(33)32(38)39)45-31(37)22-17-19-27(35)20-18-23-34/h9-10,18,20,23,28-29H,2-8,11-17,19,21-22,24-26,33H2,1H3,(H,38,39)(H,40,41)/b10-9-,20-18+/t28-,29+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCC(=O)/C=C/C=O)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
46
Rings
0
Aromatic Rings
0
Rotatable Bonds
33
Van der Waals Molecular Volume
679.99
Topological Polar Surface Area
205.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
13
logP
7.12
Molar Refractivity
174.05