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	LMGP08049AGG
Common Name	LPIP2[4',5'](22:5(4Z,7Z,10Z,13Z,16Z)/0:0)
Systematic Name	1-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phosphoinositol-4,5- bisphosphate
Synonyms	-
Exact Mass	806.2445 (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	C31H53O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Monoacylglycerophosphoinositol bisphosphates [GP0804]
PubChem Compound ID (CID)	-
InChIKey	DWPITJILZWZEEB-QCPZDAOXSA-N
InChI	InChI=1S/C31H53O18P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(3 3)45-22-24(32)23-46-52(43,44)49-29-26(34)27(35)30(47-50(37,38)39)31(28(29)36)48- 51(40,41)42/h6-7,9-10,12-13,15-16,18-19,24,26-32,34-36H,2-5,8,11,14,17,20-23H2,1 H3,(H,43,44)(H2,37,38,39)(H2,40,41,42)/b7-6-,10-9-,13-12-,16-15-,19-18-/t24-,26? ,27+,28?,29-,30?,31?/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)COC(CC/ C=CC/C=CC/C=CC/C=CC/C=CCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)