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	LMGP08039AA8
Common Name	PIP2[3',4'](P-16:0/19:0)
Systematic Name	1-(1Z-hexadecenyl)-2-nonadecanoyl-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	PIP2[3',4'](P-35:0); PIP2(P-16:0_19:0)
Exact Mass	996.5105 (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	C44H87O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoinositol bisphosphates [GP0803]
PubChem Compound ID (CID)	-
InChIKey	HSXANWIYYHHSPX-IXSWKRLGSA-N
InChI	InChI=1S/C44H87O18P3/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-38(45)59- 37(35-57-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)36-58-65(55,56)62-42-39(46) 40(47)43(60-63(49,50)51)44(41(42)48)61-64(52,53)54/h32,34,37,39-44,46-48H,3-31,3 3,35-36H2,1-2H3,(H,55,56)(H2,49,50,51)(H2,52,53,54)/b34-32-/t37-,39?,40?,41?,42+ ,43?,44+/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCCCC)=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)