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	LMGP09049AAA
Common Name	LPIP3[3',4',5'](10:0/0:0)
Systematic Name	1-decanoyl-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms	-
Exact Mass	728.1013 (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	C19H40O21P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Monoacylglycerophosphoinositol trisphosphates [GP0904]
PubChem Compound ID (CID)	-
InChIKey	NHIRLDRDFXHULU-YWAQKPCQSA-N
InChI	InChI=1S/C19H40O21P4/c1-2-3-4-5-6-7-8-9-13(21)35-10-12(20)11-36-44(33,34)40-16-1 4(22)17(37-41(24,25)26)19(39-43(30,31)32)18(15(16)23)38-42(27,28)29/h12,14-20,22 -23H,2-11H2,1H3,(H,33,34)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)/t12-,14?,15?,16 -,17+,18?,19?/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(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)