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	LMGP09059AAD
Common Name	LPIP3[3',4',5'](O-16:1(9Z)/0:0)
Systematic Name	1-(9Z-hexadecenyl)-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms	-
Exact Mass	796.2003 (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	C25H52O20P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Monoalkylglycerophosphoinositol trisphosphates [GP0905]
PubChem Compound ID (CID)	-
InChIKey	CYADEXHNWKFFRT-AMNREIAYSA-N
InChI	InChI=1S/C25H52O20P4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-40-17-19(26)18-41-4 9(38,39)45-22-20(27)23(42-46(29,30)31)25(44-48(35,36)37)24(21(22)28)43-47(32,33) 34/h7-8,19-28H,2-6,9-18H2,1H3,(H,38,39)(H2,29,30,31)(H2,32,33,34)(H2,35,36,37)/b 8-7-/t19-,20?,21?,22-,23+,24?,25?/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1 O)COCCCCCCCC/C=CCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)