In-Silico Structure Database (LMISSD)
Common Name
PS(16:0/12:1(10E)(9OH,12OH,12Ke))
Systematic Name
1-hexadecanoyl-2-(9-hydroxy-11-carboxy-10E-undecenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP20040003
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
723.395882
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoserines [GP2004]
String Representations
InChiKey (Click to copy)
WSMDTBDFTFYRKA-KEQCEODFSA-N
InChi (Click to copy)
InChI=1S/C34H62NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-32(39)45-25-29(26-46-49(43,44)47-27-30(35)34(41)42)48-33(40)22-19-16-13-14-17-20-28(36)23-24-31(37)38/h23-24,28-30,36H,2-22,25-27,35H2,1H3,(H,37,38)(H,41,42)(H,43,44)/b24-23+/t28?,29-,30+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCC(O)/C=C/C(=O)O)=O)COC(CCCCCCCCCCCCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
49
Rings
0
Aromatic Rings
0
Rotatable Bonds
36
Van der Waals Molecular Volume
728.66
Topological Polar Surface Area
229.21
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
14
logP
8.08
Molar Refractivity
186.46