In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP09019AOR
Common NamePIP3[3',4',5'](15:0/18:1(9Z))
Systematic Name1-pentadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoinositol-3,4,5-
trisphosphate
SynonymsPIP3[3',4',5'](33:1); PIP3(15:0_18:1)
Exact Mass
1062.4248 (neutral)    Calculate m/z:
FormulaC42H82O22P4
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol trisphosphates [GP09]
Sub ClassDiacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)-
InChIKeyUFUOQKAVPUTKAE-PTUJEFJUSA-N
InChIInChI=1S/C42H82O22P4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(44)60-34(
32-58-35(43)30-28-26-24-22-20-16-14-12-10-8-6-4-2)33-59-68(56,57)64-39-37(45)40(
61-65(47,48)49)42(63-67(53,54)55)41(38(39)46)62-66(50,51)52/h17-18,34,37-42,45-4
6H,3-16,19-33H2,1-2H3,(H,56,57)(H2,47,48,49)(H2,50,51,52)(H2,53,54,55)/b18-17-/t
34-,37?,38?,39-,40+,41?,42?/m1/s1
SMILES[C@]([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O
P(=O)(O)O)C(OP(=O)(O)O)C1O)COC(CCCCCCCCCCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)