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	LMGP08039B2Z
Common Name	PIP2[4',5'](P-18:1(11Z)/14:1(9Z))
Systematic Name	1-(1Z,11Z-octadecadienyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoinositol-4, 5-bisphosphate
Synonyms	PIP2[4',5'](P-32:2); PIP2(P-18:1_14:1)
Exact Mass	950.4323 (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	C41H77O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoinositol bisphosphates [GP0803]
PubChem Compound ID (CID)	-
InChIKey	UCBSMQIZFJOHGE-IOIXAAOSSA-N
InChI	InChI=1S/C41H77O18P3/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-54-32-34( 56-35(42)30-28-26-24-22-20-14-12-10-8-6-4-2)33-55-62(52,53)59-39-36(43)37(44)40( 57-60(46,47)48)41(38(39)45)58-61(49,50)51/h10,12-13,15,29,31,34,36-41,43-45H,3-9 ,11,14,16-28,30,32-33H2,1-2H3,(H,52,53)(H2,46,47,48)(H2,49,50,51)/b12-10-,15-13- ,31-29-/t34-,36?,37+,38?,39-,40?,41?/m1/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(O P(=O)(O)O)C1O)CO/C=C\CCCCCCCC/C=C\CCCCCC
MS Spectra	-
Status	Active (generated by computational methods)