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	LMGP09049AAN
Common Name	LPIP3[3',4',5'](17:2(9Z,12Z)/0:0)
Systematic Name	1-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms	-
Exact Mass	822.1795 (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	C26H50O21P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Monoacylglycerophosphoinositol trisphosphates [GP0904]
PubChem Compound ID (CID)	-
InChIKey	RWXMUHDXMYWEDE-DZVNFTMJSA-N
InChI	InChI=1S/C26H50O21P4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(28)42-17-19(27)1 8-43-51(40,41)47-23-21(29)24(44-48(31,32)33)26(46-50(37,38)39)25(22(23)30)45-49( 34,35)36/h5-6,8-9,19,21-27,29-30H,2-4,7,10-18H2,1H3,(H,40,41)(H2,31,32,33)(H2,34 ,35,36)(H2,37,38,39)/b6-5-,9-8-/t19-,21?,22?,23-,24+,25?,26?/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(CCCCCCC/C=CC/C=CCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)