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	LMGP08049AGX
Common Name	LPIP2[4',5'](30:0/0:0)
Systematic Name	1-triacontanoyl-sn-glycero-3-phosphoinositol-4,5-bisphosphate
Synonyms	-
Exact Mass	928.4479 (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	C39H79O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Monoacylglycerophosphoinositol bisphosphates [GP0804]
PubChem Compound ID (CID)	-
InChIKey	HKUNNJNGVNOEEB-XICHKQHSSA-N
InChI	InChI=1S/C39H79O18P3/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)53-30-32(40)31-54-60(51,52)57-37-34(42)35(43)38(55-58( 45,46)47)39(36(37)44)56-59(48,49)50/h32,34-40,42-44H,2-31H2,1H3,(H,51,52)(H2,45, 46,47)(H2,48,49,50)/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(OP(=O)(O)O)C1O)COC(CCC CCCCCCCCCCCCCCCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)