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	LMGP09049AAC
Common Name	LPIP3[3',4',5'](12:0/0:0)
Systematic Name	1-dodecanoyl-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms	-
Exact Mass	756.1326 (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	C21H44O21P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Monoacylglycerophosphoinositol trisphosphates [GP0904]
PubChem Compound ID (CID)	-
InChIKey	LWWIXQMFFQTJDO-IYGSRTSNSA-N
InChI	InChI=1S/C21H44O21P4/c1-2-3-4-5-6-7-8-9-10-11-15(23)37-12-14(22)13-38-46(35,36)4 2-18-16(24)19(39-43(26,27)28)21(41-45(32,33)34)20(17(18)25)40-44(29,30)31/h14,16 -22,24-25H,2-13H2,1H3,(H,35,36)(H2,26,27,28)(H2,29,30,31)(H2,32,33,34)/t14-,16?, 17?,18-,19+,20?,21?/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(CCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)