In-Silico Structure Database (LMISSD)
Common Name
PI(17:1(9Z)/16:0)
Systematic Name
1-(9Z-heptadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06010222
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
822.525833
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
NVSJINZWYKJPMB-HJMDWVRXSA-N
InChi (Click to copy)
InChI=1S/C42H79O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(43)52-32-34(33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)54-36(44)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h15,17,34,37-42,45-49H,3-14,16,18-33H2,1-2H3,(H,50,51)/b17-15-/t34-,37?,38-,39?,40?,41?,42-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCC/C=C\CCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
1
Aromatic Rings
0
Rotatable Bonds
38
Van der Waals Molecular Volume
848.98
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
10.64
Molar Refractivity
221.10