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	LMGP08039B2V
Common Name	PIP2[4',5'](P-18:1(11Z)/11:0)
Systematic Name	1-(1Z,11Z-octadecadienyl)-2-undecanoyl-sn-glycero-3-phosphoinositol-4,5- bisphosphate
Synonyms	PIP2[4',5'](P-29:1); PIP2(P-18:1_11:0)
Exact Mass	910.4010 (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	C38H73O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoinositol bisphosphates [GP0803]
PubChem Compound ID (CID)	-
InChIKey	NDQXVVRGHBQVMG-GJXBJXHTSA-N
InChI	InChI=1S/C38H73O18P3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-51-29-31( 53-32(39)27-25-23-21-12-10-8-6-4-2)30-52-59(49,50)56-36-33(40)34(41)37(54-57(43, 44)45)38(35(36)42)55-58(46,47)48/h13-14,26,28,31,33-38,40-42H,3-12,15-25,27,29-3 0H2,1-2H3,(H,49,50)(H2,43,44,45)(H2,46,47,48)/b14-13-,28-26-/t31-,33?,34+,35?,36 -,37?,38?/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(OP(=O)( O)O)C1O)CO/C=C\CCCCCCCC/C=C\CCCCCC
MS Spectra	-
Status	Active (generated by computational methods)