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	LMGP09069AAH
Common Name	LPIP3[3',4',5'](P-20:0/0:0)
Systematic Name	1-(1Z-eicosenyl)-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms	-
Exact Mass	852.2629 (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	C29H60O20P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	1Z-alkenylglycerophosphoinositol trisphosphates [GP0906]
PubChem Compound ID (CID)	-
InChIKey	JCFNPQMZNMYFKW-IDOMXOSASA-N
InChI	InChI=1S/C29H60O20P4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-44-21-2 3(30)22-45-53(42,43)49-26-24(31)27(46-50(33,34)35)29(48-52(39,40)41)28(25(26)32) 47-51(36,37)38/h19-20,23-32H,2-18,21-22H2,1H3,(H,42,43)(H2,33,34,35)(H2,36,37,38 )(H2,39,40,41)/b20-19-/t23-,24?,25?,26-,27+,28?,29?/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)CO/C=CCCCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)