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	LMGP09049AAI
Common Name	LPIP3[3',4',5'](16:0/0:0)
Systematic Name	1-hexadecanoyl-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms	-
Exact Mass	812.1952 (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	C25H52O21P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Monoacylglycerophosphoinositol trisphosphates [GP0904]
PubChem Compound ID (CID)	-
InChIKey	OVDQPJABEPDZPQ-WXQPVKMRSA-N
InChI	InChI=1S/C25H52O21P4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)41-16-18(26)17-4 2-50(39,40)46-22-20(28)23(43-47(30,31)32)25(45-49(36,37)38)24(21(22)29)44-48(33, 34)35/h18,20-26,28-29H,2-17H2,1H3,(H,39,40)(H2,30,31,32)(H2,33,34,35)(H2,36,37,3 8)/t18-,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)COC(CCCCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)