In-Silico Structure Database (LMISSD)
Common Name
PI(16:0/12:1(10E)(9OH,12Ke))
Systematic Name
1-hexadecanoyl-2-(9-hydroxy-12-oxo-10E-dodecenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP20050001
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
782.421763
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoinositols [GP2005]
String Representations
InChiKey (Click to copy)
MDYCMISPNUGJNJ-RSFWHAQUSA-N
InChi (Click to copy)
InChI=1S/C37H67O15P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-30(40)49-26-29(51-31(41)24-19-16-13-14-17-21-28(39)22-20-25-38)27-50-53(47,48)52-37-35(45)33(43)32(42)34(44)36(37)46/h20,22,25,28-29,32-37,39,42-46H,2-19,21,23-24,26-27H2,1H3,(H,47,48)/b22-20+/t28?,29-,32?,33-,34?,35?,36?,37-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCC(O)/C=C/C=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
1
Aromatic Rings
0
Rotatable Bonds
34
Van der Waals Molecular Volume
777.42
Topological Polar Surface Area
246.81
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
15
logP
7.12
Molar Refractivity
200.30