In-Silico Structure Database (LMISSD)
Common Name
PI(13:0/22:0)
Systematic Name
1-tridecanoyl-2-docosanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06010056
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
852.572783
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
DZIFMEWNGJECKO-XAHYZKOKSA-N
InChi (Click to copy)
InChI=1S/C44H85O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(46)56-36(34-54-37(45)32-30-28-26-24-14-12-10-8-6-4-2)35-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51/h36,39-44,47-51H,3-35H2,1-2H3,(H,52,53)/t36-,39?,40-,41?,42?,43?,44-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
58
Rings
1
Aromatic Rings
0
Rotatable Bonds
41
Van der Waals Molecular Volume
886.22
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
11.64
Molar Refractivity
230.42