In-Silico Structure Database (LMISSD)
Common Name
PI(21:0/19:0)
Systematic Name
1-heneicosanoyl-2-nonadecanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06010659
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
922.651033
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
DSUMARIGFAPZKH-VEAHQXLZSA-N
InChi (Click to copy)
InChI=1S/C49H95O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h41,44-49,52-56H,3-40H2,1-2H3,(H,57,58)/t41-,44?,45-,46?,47?,48?,49-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
63
Rings
1
Aromatic Rings
0
Rotatable Bonds
46
Van der Waals Molecular Volume
972.72
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
13.59
Molar Refractivity
253.51