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	LMGP08059AA7
Common Name	LPIP2[4',5'](O-16:1(9Z)/0:0)
Systematic Name	1-(9Z-hexadecenyl)-sn-glycero-3-phosphoinositol-4,5-bisphosphate
Synonyms	-
Exact Mass	716.2339 (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	C25H51O17P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Monoalkylglycerophosphoinositol bisphosphates [GP0805]
PubChem Compound ID (CID)	-
InChIKey	MPTAMZXZOFSCLU-FTSQJICWSA-N
InChI	InChI=1S/C25H51O17P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-38-17-19(26)18-39-4 5(36,37)42-23-20(27)21(28)24(40-43(30,31)32)25(22(23)29)41-44(33,34)35/h7-8,19-2 9H,2-6,9-18H2,1H3,(H,36,37)(H2,30,31,32)(H2,33,34,35)/b8-7-/t19-,20?,21+,22?,23- ,24?,25?/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)COCCCCC CCC/C=CCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)