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	LMGP09019AAE
Common Name	PIP3[3',4',5'](10:0/14:0)
Systematic Name	1-decanoyl-2-tetradecanoyl-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms	PIP3[3',4',5'](24:0); PIP3(10:0_14:0)
Exact Mass	938.2996 (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	C33H66O22P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Diacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)	-
InChIKey	KAWQOOZWXVCWJS-DBOBLZKDSA-N
InChI	InChI=1S/C33H66O22P4/c1-3-5-7-9-11-12-13-14-16-18-20-22-27(35)51-25(23-49-26(34) 21-19-17-15-10-8-6-4-2)24-50-59(47,48)55-30-28(36)31(52-56(38,39)40)33(54-58(44, 45)46)32(29(30)37)53-57(41,42)43/h25,28-33,36-37H,3-24H2,1-2H3,(H,47,48)(H2,38,3 9,40)(H2,41,42,43)(H2,44,45,46)/t25-,28?,29?,30-,31+,32?,33?/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCC)=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)C1O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)