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	LMGP09049AAD
Common Name	LPIP3[3',4',5'](13:0/0:0)
Systematic Name	1-tridecanoyl-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms	-
Exact Mass	770.1482 (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	C22H46O21P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Monoacylglycerophosphoinositol trisphosphates [GP0904]
PubChem Compound ID (CID)	-
InChIKey	GFGDHHQIDGJNFV-RXZJDSRKSA-N
InChI	InChI=1S/C22H46O21P4/c1-2-3-4-5-6-7-8-9-10-11-12-16(24)38-13-15(23)14-39-47(36,3 7)43-19-17(25)20(40-44(27,28)29)22(42-46(33,34)35)21(18(19)26)41-45(30,31)32/h15 ,17-23,25-26H,2-14H2,1H3,(H,36,37)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)/t15-,1 7?,18?,19-,20+,21?,22?/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(CCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)