In-Silico Structure Database (LMISSD)
Common Name
PI(21:0/20:0)
Systematic Name
1-heneicosanoyl-2-eicosanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06010661
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
936.666683
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
FYBACFDKSRFMNQ-XAFAXMJHSA-N
InChi (Click to copy)
InChI=1S/C50H97O13P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-43(51)60-40-42(41-61-64(58,59)63-50-48(56)46(54)45(53)47(55)49(50)57)62-44(52)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h42,45-50,53-57H,3-41H2,1-2H3,(H,58,59)/t42-,45?,46-,47?,48?,49?,50-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCCCCCC)=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
64
Rings
1
Aromatic Rings
0
Rotatable Bonds
47
Van der Waals Molecular Volume
990.02
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
13.98
Molar Refractivity
258.13