In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP06019C8D
Common Name	PI(20:4(5Z,8Z,11Z,13E)/11:0)
Systematic Name	1-(5Z,8Z,11Z,13E-eicosatetraenoyl)-2-undecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(31:4); PI(11:0_20:4)
Exact Mass	788.4476 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C40H69O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	KWZUEANORGUDRX-HGJAOERCSA-N
InChI	InChI=1S/C40H69O13P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-28-33(41)5 0-30-32(52-34(42)29-27-25-22-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(4 3)37(45)39(40)47/h13-16,18-19,21,23,32,35-40,43-47H,3-12,17,20,22,24-31H2,1-2H3, (H,48,49)/b14-13+,16-15-,19-18-,23-21-/t32-,35?,36-,37?,38?,39?,40-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCC/C= C\C/C=C\C/C=C\C=C\CCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)