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	LMGP07059AEM
Common Name	LPIP[4'](30:0/0:0)
Systematic Name	1-triacontanoyl-sn-glycero-3-phosphoinositol-4-phosphate
Synonyms	-
Exact Mass	848.4816 (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	C39H78O15P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Monoacylglycerophosphoinositol monophosphates [GP0705]
PubChem Compound ID (CID)	-
InChIKey	IPLDOFGLAGRVNO-RPUHSUTDSA-N
InChI	InChI=1S/C39H78O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-2 3-24-25-26-27-28-29-33(41)51-30-32(40)31-52-56(49,50)54-39-36(44)34(42)38(35(43) 37(39)45)53-55(46,47)48/h32,34-40,42-45H,2-31H2,1H3,(H,49,50)(H2,46,47,48)/t32-, 34+,35?,36?,37?,38?,39-/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 CCCCCCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)