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	LMGP07039ALU
Common Name	PIP2[4',5'](P-14:0/11:0)
Systematic Name	1-(1Z-tetradecenyl)-2-undecanoyl-sn-glycero-3-phosphoinositol-4,5-bisphosphate
Synonyms	PIP2[4',5'](P-25:0); PIP2(P-14:0_11:0)
Exact Mass	856.3540 (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	C34H67O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoinositol monophosphates [GP0703]
PubChem Compound ID (CID)	-
InChIKey	UWHXIQTXJUUVFE-NFIBIIBISA-N
InChI	InChI=1S/C34H67O18P3/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-47-25-27(49-28(35)23- 21-19-17-12-10-8-6-4-2)26-48-55(45,46)52-32-29(36)30(37)33(50-53(39,40)41)34(31( 32)38)51-54(42,43)44/h22,24,27,29-34,36-38H,3-21,23,25-26H2,1-2H3,(H,45,46)(H2,3 9,40,41)(H2,42,43,44)/b24-22-/t27-,29?,30+,31?,32-,33?,34?/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\CCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)