In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP06059AA4
Common NameLPI(18:3(6Z,9Z,12Z)/0:0)
Systematic Name1-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoinositol
Synonyms-
Exact Mass
594.2805 (neutral)    Calculate m/z:
FormulaC27H47O12P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositols [GP06]
Sub ClassMonoacylglycerophosphoinositols [GP0605]
PubChem Compound ID (CID)-
InChIKeyLLHYFNVRZDNGJG-CPGAUMDZSA-N
InChIInChI=1S/C27H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28
)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h6-7,9-10,12-13,20,22-28,
30-34H,2-5,8,11,14-19H2,1H3,(H,35,36)/b7-6-,10-9-,13-12-/t20-,22?,23-,24?,25?,26
?,27-/m1/s1
SMILES[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCC/C=CC/C=CC/C=CCCC
CC)=O
MS Spectra-     
StatusActive (generated by computational methods)