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	LMGP08039ABG
Common Name	PIP2[3',4'](P-16:0/20:3(5Z,8Z,11Z))
Systematic Name	1-(1Z-hexadecenyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphoinositol-3, 4-bisphosphate
Synonyms	PIP2[3',4'](P-36:3); PIP2(P-16:0_20:3)
Exact Mass	1004.4792 (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	C45H83O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoinositol bisphosphates [GP0803]
PubChem Compound ID (CID)	-
InChIKey	UCPZREIZZLOZIJ-PARUEUDBSA-N
InChI	InChI=1S/C45H83O18P3/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/h17,19,21-22,26,28,33,35,3 8,40-45,47-49H,3-16,18,20,23-25,27,29-32,34,36-37H2,1-2H3,(H,56,57)(H2,50,51,52) (H2,53,54,55)/b19-17-,22-21-,28-26-,35-33-/t38-,40?,41?,42?,43+,44?,45+/m1/s1
SMILES	[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=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)