In-Silico Structure Database (LMISSD)

Common Name
PIP3[3',4',5'](17:0/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-heptadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
LM ID
LMGP09010001
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1112.440482
Formula
C46H84O22P4
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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 trisphosphates [GP09]
Diacylglycerophosphoinositol trisphosphates [GP0901]

String Representations

InChiKey (Click to copy)
BKVMCHXQLWSEHU-DDGUHMNJSA-N
InChi (Click to copy)
InChI=1S/C46H84O22P4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)64-38(36-62-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)37-63-72(60,61)68-43-41(49)44(65-69(51,52)53)46(67-71(57,58)59)45(42(43)50)66-70(54,55)56/h11,13,17,19,21,23,27,29,38,41-46,49-50H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H,60,61)(H2,51,52,53)(H2,54,55,56)(H2,57,58,59)/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(OP(=O)(O)O)C1O)COC(CCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 72
Rings 1
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 1048.86
Topological Polar Surface Area 349.10
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 22
logP 12.90
Molar Refractivity 271.19