In-Silico Structure Database (LMISSD)

Common Name
PIP3[3',4',5'](13:0/24:1(15Z))
Systematic Name
1-tridecanoyl-2-(15Z-tetracosenoyl)-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
LM ID
LMGP09019AIX
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1118.487432
Formula
C46H90O22P4
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 trisphosphates [GP09]
Diacylglycerophosphoinositol trisphosphates [GP0901]

String Representations

InChiKey (Click to copy)
IFMQTRRAFNLRLL-LCTMFHLXSA-N
InChi (Click to copy)
InChI=1S/C46H90O22P4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-40(48)64-38(36-62-39(47)34-32-30-28-26-14-12-10-8-6-4-2)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/h16-17,38,41-46,49-50H,3-15,18-37H2,1-2H3,(H,60,61)(H2,51,52,53)(H2,54,55,56)(H2,57,58,59)/b17-16-/t38-,41?,42?,43-,44+,45?,46?/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=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(CCCCCCCCCCCC)=O

References

Other Databases