In-Silico Structure Database (LMISSD)
Common Name
PI(O-16:0/17:2(9Z,12Z))
Systematic Name
1-hexadecyl-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06020010
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
806.530918
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
1-alkyl,2-acylglycerophosphoinositols [GP0602]
String Representations
InChiKey (Click to copy)
DACSDJMMIREUAI-UWGZFWRJSA-N
InChi (Click to copy)
InChI=1S/C42H79O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(43)53-35(33-51-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-52-55(49,50)54-42-40(47)38(45)37(44)39(46)41(42)48/h9,11,15,17,35,37-42,44-48H,3-8,10,12-14,16,18-34H2,1-2H3,(H,49,50)/b11-9-,17-15-/t35-,37?,38-,39?,40?,41?,42-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
1
Aromatic Rings
0
Rotatable Bonds
37
Van der Waals Molecular Volume
840.19
Topological Polar Surface Area
192.44
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
12
logP
11.17
Molar Refractivity
221.35