In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP07019ABG
Common NamePIP[3'](10:0/20:3(5Z,8Z,11Z))
Systematic Name1-decanoyl-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphoinositol-3-
phosphate
SynonymsPIP[3'](30:3); PIP(10:0_20:3)
Exact Mass
856.4139 (neutral)    Calculate m/z:
FormulaC39H70O16P2
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol monophosphates [GP07]
Sub ClassDiacylglycerophosphoinositol monophosphates [GP0701]
PubChem Compound ID (CID)-
InChIKeyMCBDWGFVUOWPEU-HOTQPZNCSA-N
InChIInChI=1S/C39H70O16P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-33(41)
53-31(29-51-32(40)27-25-23-21-10-8-6-4-2)30-52-57(49,50)55-39-36(44)34(42)35(43)
38(37(39)45)54-56(46,47)48/h14-15,17-18,20,22,31,34-39,42-45H,3-13,16,19,21,23-3
0H2,1-2H3,(H,49,50)(H2,46,47,48)/b15-14-,18-17-,22-20-/t31-,34?,35?,36?,37?,38-,
39+/m1/s1
SMILES[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(
=O)O)C(O)C(O)C1O)COC(CCCCCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)