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	LMGP09019BTR
Common Name	PIP3[3',4',5'](18:2(2E,4E)/14:1(9Z))
Systematic Name	1-(2E,4E-octadecadienoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoinositol-3, 4,5-trisphosphate
Synonyms	PIP3[3',4',5'](32:3); PIP3(14:1_18:2)
Exact Mass	1044.3779 (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	C41H76O22P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Diacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)	-
InChIKey	JGTSEHCVKMJCIU-RQPQEMMDSA-N
InChI	InChI=1S/C41H76O22P4/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(42)57-31- 33(59-35(43)30-28-26-24-22-19-14-12-10-8-6-4-2)32-58-67(55,56)63-38-36(44)39(60- 64(46,47)48)41(62-66(52,53)54)40(37(38)45)61-65(49,50)51/h10,12,23,25,27,29,33,3 6-41,44-45H,3-9,11,13-22,24,26,28,30-32H2,1-2H3,(H,55,56)(H2,46,47,48)(H2,49,50, 51)(H2,52,53,54)/b12-10-,25-23+,29-27+/t33-,36?,37?,38-,39+,40?,41?/m1/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\CCCC)=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(/C=C/C=C/CCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)