In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP06019AAC
Common NamePI(10:0/12:0)
Systematic Name1-decanoyl-2-dodecanoyl-sn-glycero-3-phosphoinositol
SynonymsPI(22:0); PI(10:0_12:0)
Exact Mass
670.3693 (neutral)    Calculate m/z:
FormulaC31H59O13P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositols [GP06]
Sub ClassDiacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)-
InChIKeyLUJNZQYECYOAPN-KQCPWQDWSA-N
InChIInChI=1S/C31H59O13P/c1-3-5-7-9-11-12-14-16-18-20-25(33)43-23(21-41-24(32)19-17-1
5-13-10-8-6-4-2)22-42-45(39,40)44-31-29(37)27(35)26(34)28(36)30(31)38/h23,26-31,
34-38H,3-22H2,1-2H3,(H,39,40)/t23-,26?,27-,28?,29?,30?,31-/m1/s1
SMILES[C@]([H])(OC(CCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCC
CCCC)=O
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)