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	LMGP09019AAA
Common Name	PIP3[3',4',5'](10:0/10:0)
Systematic Name	1-2-di-decanoyl-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms	PIP3[3',4',5'](20:0); PIP3(10:0/10:0)
Exact Mass	882.2370 (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	C29H58O22P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Diacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)	-
InChIKey	GPGRKASLEKURPY-IUTBODTFSA-N
InChI	InChI=1S/C29H58O22P4/c1-3-5-7-9-11-13-15-17-22(30)45-19-21(47-23(31)18-16-14-12- 10-8-6-4-2)20-46-55(43,44)51-26-24(32)27(48-52(34,35)36)29(50-54(40,41)42)28(25( 26)33)49-53(37,38)39/h21,24-29,32-33H,3-20H2,1-2H3,(H,43,44)(H2,34,35,36)(H2,37, 38,39)(H2,40,41,42)/t21-,24?,25?,26-,27+,28?,29?/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCC)=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)