In-Silico Structure Database (LMISSD)
Common Name
PI(14:0/15:1(9Z))
Systematic Name
1-tetradecanoyl-2-(9Z-pentadecenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010063
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
766.463233
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]
String Representations
InChiKey (Click to copy)
JVFYDEWZYFYRHJ-RGJHSTMDSA-N
InChi (Click to copy)
InChI=1S/C38H71O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(40)50-30(28-48-31(39)26-24-22-20-18-16-14-12-10-8-6-4-2)29-49-52(46,47)51-38-36(44)34(42)33(41)35(43)37(38)45/h11,13,30,33-38,41-45H,3-10,12,14-29H2,1-2H3,(H,46,47)/b13-11-/t30-,33?,34-,35?,36?,37?,38-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
1
Aromatic Rings
0
Rotatable Bonds
34
Van der Waals Molecular Volume
779.78
Topological Polar Surface Area
209.51
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
13
logP
9.07
Molar Refractivity
202.63