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	LMGP08049AER
Common Name	LPIP2[3',5'](35:0/0:0)
Systematic Name	1-pentatriacontanoyl-sn-glycero-3-phosphoinositol-3,5-bisphosphate
Synonyms	-
Exact Mass	998.5262 (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	C44H89O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Monoacylglycerophosphoinositol bisphosphates [GP0804]
PubChem Compound ID (CID)	-
InChIKey	TYDXGOAXUSNAJE-OIPYFHDZSA-N
InChI	InChI=1S/C44H89O18P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-2 3-24-25-26-27-28-29-30-31-32-33-34-38(46)58-35-37(45)36-59-65(56,57)62-44-40(48) 42(60-63(50,51)52)39(47)43(41(44)49)61-64(53,54)55/h37,39-45,47-49H,2-36H2,1H3,( H,56,57)(H2,50,51,52)(H2,53,54,55)/t37-,39?,40?,41?,42-,43?,44-/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C(OP(=O)(O)O)C1O)COC(CCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)