In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP09019ABC
Common NamePIP3[3',4',5'](10:0/20:1(13E))
Systematic Name1-decanoyl-2-(13E-eicosenoyl)-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
SynonymsPIP3[3',4',5'](30:1); PIP3(10:0_20:1)
Exact Mass
1020.3779 (neutral)    Calculate m/z:
FormulaC39H76O22P4
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol trisphosphates [GP09]
Sub ClassDiacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)-
InChIKeyJUJKCDQLWCHUGF-PQLHDDJASA-N
InChIInChI=1S/C39H76O22P4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-33(41)
57-31(29-55-32(40)27-25-23-21-10-8-6-4-2)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/h12-13,31,34-39,42-43H,3-11,1
4-30H2,1-2H3,(H,53,54)(H2,44,45,46)(H2,47,48,49)(H2,50,51,52)/b13-12+/t31-,34?,3
5?,36-,37+,38?,39?/m1/s1
SMILES[C@]([H])(OC(CCCCCCCCCCC/C=C/CCCCCC)=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(CCCCCCCCC)=O
MS Spectra-     
StatusActive (generated by computational methods)