In-Silico Structure Database (LMISSD)
Common Name
PIP[3'](17:0/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-heptadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoinositol-3-phosphate
LM ID
LMGP07010002
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
952.507816
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositol monophosphates [GP07]
Diacylglycerophosphoinositol monophosphates [GP0701]
String Representations
InChiKey (Click to copy)
UBXIJOJXUFYNRG-RJKBCLGNSA-N
InChi (Click to copy)
InChI=1S/C46H82O16P2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)60-38(36-58-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)37-59-64(56,57)62-46-43(51)41(49)42(50)45(44(46)52)61-63(53,54)55/h11,13,17,19,21,23,27,29,38,41-46,49-52H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H,56,57)(H2,53,54,55)/b13-11-,19-17-,23-21-,29-27-/t38-,41?,42?,43?,44?,45-,46+/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C(O)C1O)COC(CCCCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
64
Rings
1
Aromatic Rings
0
Rotatable Bonds
41
Van der Waals Molecular Volume
956.46
Topological Polar Surface Area
256.04
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
16
logP
11.98
Molar Refractivity
249.92