In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP08039ABI
Common NamePIP2[3',4'](P-16:0/20:4(5E,8E,11E,14E))
Systematic Name1-(1Z-hexadecenyl)-2-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycero-3-
phosphoinositol-3,4-bisphosphate
SynonymsPIP2[3',4'](P-36:4); PIP2(P-16:0_20:4)
Exact Mass
1002.4636 (neutral)    Calculate m/z:
FormulaC45H81O18P3
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol bisphosphates [GP08]
Sub Class1-(1Z-alkenyl),2-acylglycerophosphoinositol bisphosphates [GP0803]
PubChem Compound ID (CID)-
InChIKeyBPGRDYJJSXHSLW-GOGQLURMSA-N
InChIInChI=1S/C45H81O18P3/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(46)
60-38(36-58-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)37-59-66(56,57)63-43-40(
47)41(48)44(61-64(50,51)52)45(42(43)49)62-65(53,54)55/h11,13,17,19,21-22,26,28,3
3,35,38,40-45,47-49H,3-10,12,14-16,18,20,23-25,27,29-32,34,36-37H2,1-2H3,(H,56,5
7)(H2,50,51,52)(H2,53,54,55)/b13-11+,19-17+,22-21+,28-26+,35-33-/t38-,40?,41?,42
?,43+,44?,45+/m1/s1
SMILES[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)CO/C=C\CCCCCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)