In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP08029ABN
Common NamePIP2[3',4'](O-14:0/20:4(7E,10E,13E,16E))
Systematic Name1-tetradecyl-2-(7E,10E,13E,16E-eicosatetraenoyl)-sn-glycero-3-phosphoinositol-
3,4-bisphosphate
SynonymsPIP2[3',4'](O-34:4); PIP2(O-14:0_20:4)
Exact Mass
976.4479 (neutral)    Calculate m/z:
FormulaC43H79O18P3
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositol bisphosphates [GP08]
Sub Class1-alkyl,2-acylglycerophosphoinositol bisphosphates [GP0802]
PubChem Compound ID (CID)-
InChIKeyBCKKYOGTYJOICX-NQDZUVEJSA-N
InChIInChI=1S/C43H79O18P3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-37(44)
58-36(34-56-33-31-29-27-25-23-16-14-12-10-8-6-4-2)35-57-64(54,55)61-41-38(45)39(
46)42(59-62(48,49)50)43(40(41)47)60-63(51,52)53/h7,9,13,15,18-19,21-22,36,38-43,
45-47H,3-6,8,10-12,14,16-17,20,23-35H2,1-2H3,(H,54,55)(H2,48,49,50)(H2,51,52,53)
/b9-7+,15-13+,19-18+,22-21+/t36-,38?,39?,40?,41+,42?,43+/m1/s1
SMILES[C@]([H])(OC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(
O)(=O)O)C(OP(=O)(O)O)C(O)C1O)COCCCCCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)