In-Silico Structure Database (LMISSD)
Common Name
PI(15:1(9Z)/21:0)
Systematic Name
1-(9Z-pentadecenoyl)-2-heneicosanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06010154
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
864.572783
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
HWEJQNGCHORUEU-KHICFBAOSA-N
InChi (Click to copy)
InChI=1S/C45H85O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-39(47)57-37(35-55-38(46)33-31-29-27-25-23-16-14-12-10-8-6-4-2)36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52/h12,14,37,40-45,48-52H,3-11,13,15-36H2,1-2H3,(H,53,54)/b14-12-/t37-,40?,41-,42?,43?,44?,45-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCC/C=C\CCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
59
Rings
1
Aromatic Rings
0
Rotatable Bonds
41
Van der Waals Molecular Volume
900.88
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
11.81
Molar Refractivity
234.95