In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP09019BYA
Common NamePIP3[3',4',5'](18:2(9E,11E)/12:0)
Systematic Name1-(9E,11E-octadecadienoyl)-2-dodecanoyl-sn-glycero-3-phosphoinositol-3,4,5-
trisphosphate
SynonymsPIP3[3',4',5'](30:2); PIP3(12:0_18:2)
Exact Mass
1018.3622 (neutral)    Calculate m/z:
FormulaC39H74O22P4
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol trisphosphates [GP09]
Sub ClassDiacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)-
InChIKeyMDVQSNQWBFYJEJ-OSTZMEONSA-N
InChIInChI=1S/C39H74O22P4/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(40)55-29-
31(57-33(41)28-26-24-22-19-12-10-8-6-4-2)30-56-65(53,54)61-36-34(42)37(58-62(44,
45)46)39(60-64(50,51)52)38(35(36)43)59-63(47,48)49/h13-16,31,34-39,42-43H,3-12,1
7-30H2,1-2H3,(H,53,54)(H2,44,45,46)(H2,47,48,49)(H2,50,51,52)/b14-13+,16-15+/t31
-,34?,35?,36-,37+,38?,39?/m1/s1
SMILES[C@]([H])(OC(CCCCCCCCCCC)=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(CCCCCCC/C=C/C=C/CCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)