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	LMGP08039AA9
Common Name	PIP2[3',4'](P-16:0/20:0)
Systematic Name	1-(1Z-hexadecenyl)-2-eicosanoyl-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	PIP2[3',4'](P-36:0); PIP2(P-16:0_20:0)
Exact Mass	1010.5262 (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	C45H89O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoinositol bisphosphates [GP0803]
PubChem Compound ID (CID)	-
InChIKey	KTIXHRZHHYKRLD-FVRPKOPWSA-N
InChI	InChI=1S/C45H89O18P3/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(46) 60-38(36-58-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)37-59-66(56,57)63-43-40( 47)41(48)44(61-64(50,51)52)45(42(43)49)62-65(53,54)55/h33,35,38,40-45,47-49H,3-3 2,34,36-37H2,1-2H3,(H,56,57)(H2,50,51,52)(H2,53,54,55)/b35-33-/t38-,40?,41?,42?, 43+,44?,45+/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(OP (=O)(O)O)C(O)C1O)CO/C=C\CCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)