In-Silico Structure Database (LMISSD)
Common Name
PI(17:2(9Z,12Z)/21:0)
Systematic Name
1-(9Z,12Z-heptadecadienoyl)-2-heneicosanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06010270
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
890.588433
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
XPYJGPSAHSGDAV-AAEASVOPSA-N
InChi (Click to copy)
InChI=1S/C47H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h10,12,16,18,39,42-47,50-54H,3-9,11,13-15,17,19-38H2,1-2H3,(H,55,56)/b12-10-,18-16-/t39-,42?,43-,44?,45?,46?,47-/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\C/C=C\CCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
61
Rings
1
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
932.84
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
12.36
Molar Refractivity
244.09