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	LMGP09019DHM
Common Name	PIP3[3',4',5'](20:5(5Z,8Z,11Z,14Z,17Z)/12:0)
Systematic Name	1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-dodecanoyl-sn-glycero-3- phosphoinositol-3,4,5-trisphosphate
Synonyms	PIP3[3',4',5'](32:5); PIP3(12:0_20:5)
Exact Mass	1040.3466 (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	C41H72O22P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Diacylglycerophosphoinositol trisphosphates [GP0901]
PubChem Compound ID (CID)	-
InChIKey	JRLBZRJBWUPZNE-KUEIXTQTSA-N
InChI	InChI=1S/C41H72O22P4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-34(42) 57-31-33(59-35(43)30-28-26-24-21-12-10-8-6-4-2)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/h5,7,11,13,15-16,18-19, 22-23,33,36-41,44-45H,3-4,6,8-10,12,14,17,20-21,24-32H2,1-2H3,(H,55,56)(H2,46,47 ,48)(H2,49,50,51)(H2,52,53,54)/b7-5-,13-11-,16-15-,19-18-,23-22-/t33-,36?,37?,38 -,39+,40?,41?/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCC)=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(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
MS Spectra	-
Status	Active (generated by computational methods)