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	LMGP09049AB6
Common Name	LPIP3[3',4',5'](26:2(5Z,9E)/0:0)
Systematic Name	1-(5Z,9E-hexacosadienoyl)-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms	-
Exact Mass	948.3204 (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	C35H68O21P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Monoacylglycerophosphoinositol trisphosphates [GP0904]
PubChem Compound ID (CID)	-
InChIKey	JSHIXILPQKLJCM-GMEXJALESA-N
InChI	InChI=1S/C35H68O21P4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-2 3-24-25-29(37)51-26-28(36)27-52-60(49,50)56-32-30(38)33(53-57(40,41)42)35(55-59( 46,47)48)34(31(32)39)54-58(43,44)45/h17-18,21-22,28,30-36,38-39H,2-16,19-20,23-2 7H2,1H3,(H,49,50)(H2,40,41,42)(H2,43,44,45)(H2,46,47,48)/b18-17+,22-21-/t28-,30? ,31?,32-,33+,34?,35?/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(CCC/C=CCC/C=C/CCCCCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)