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	LMGP07059AEP
Common Name	LPIP[4'](33:0/0:0)
Systematic Name	1-tritriacontanoyl-sn-glycero-3-phosphoinositol-4-phosphate
Synonyms	-
Exact Mass	890.5286 (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	C42H84O15P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Monoacylglycerophosphoinositol monophosphates [GP0705]
PubChem Compound ID (CID)	-
InChIKey	OZKLATJKYBUJFN-LIZRMXOZSA-N
InChI	InChI=1S/C42H84O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-2 3-24-25-26-27-28-29-30-31-32-36(44)54-33-35(43)34-55-59(52,53)57-42-39(47)37(45) 41(38(46)40(42)48)56-58(49,50)51/h35,37-43,45-48H,2-34H2,1H3,(H,52,53)(H2,49,50, 51)/t35-,37+,38?,39?,40?,41?,42-/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(O)C1O)COC(CCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)