In-Silico Structure Database (LMISSD)
Common Name
PI(O-16:0/18:3(9Z,12Z,15Z))
Systematic Name
1-hexadecyl-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06020078
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
818.530918
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
1-alkyl,2-acylglycerophosphoinositols [GP0602]
String Representations
InChiKey (Click to copy)
ZRFBOJCBTKEFTB-WYNCGZCPSA-N
InChi (Click to copy)
InChI=1S/C43H79O12P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(44)54-36(34-52-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)35-53-56(50,51)55-43-41(48)39(46)38(45)40(47)42(43)49/h5,7,11,13,17,19,36,38-43,45-49H,3-4,6,8-10,12,14-16,18,20-35H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-/t36-,38?,39-,40?,41?,42?,43-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=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
56
Rings
1
Aromatic Rings
0
Rotatable Bonds
37
Van der Waals Molecular Volume
854.85
Topological Polar Surface Area
192.44
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
12
logP
11.34
Molar Refractivity
225.88