In-Silico Structure Database (LMISSD)

Common Name
PIP2[3',4'](17:0/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-heptadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoinositol-3,4-bisphosphate
LM ID
LMGP08010001
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1032.474149
Formula
C46H83O19P3
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositol bisphosphates [GP08]
Diacylglycerophosphoinositol bisphosphates [GP0801]

String Representations

InChiKey (Click to copy)
WCRNOLFPASINGX-MWVWUKKOSA-N
InChi (Click to copy)
InChI=1S/C46H83O19P3/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)62-38(36-60-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)37-61-68(58,59)65-44-41(49)42(50)45(63-66(52,53)54)46(43(44)51)64-67(55,56)57/h11,13,17,19,21,23,27,29,38,41-46,49-51H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H,58,59)(H2,52,53,54)(H2,55,56,57)/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(OP(=O)(O)O)C(O)C1O)COC(CCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 1
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 1002.66
Topological Polar Surface Area 302.57
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 19
logP 12.44
Molar Refractivity 260.55