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	LMGP07069AA5
Common Name	LPIP[5'](O-16:0/0:0)
Systematic Name	1-hexadecyl-sn-glycero-3-phosphoinositol-5-phosphate
Synonyms	-
Exact Mass	638.2832 (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	C25H52O14P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Monoalkylglycerophosphoinositol monophosphates [GP0706]
PubChem Compound ID (CID)	-
InChIKey	OAQUIROQZFOTCP-NSRJKTDLSA-N
InChI	InChI=1S/C25H52O14P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-36-17-19(26)18-37-4 1(34,35)39-25-22(29)20(27)21(28)24(23(25)30)38-40(31,32)33/h19-30H,2-18H2,1H3,(H ,34,35)(H2,31,32,33)/t19-,20-,21?,22?,23?,24?,25-/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(OP(=O)(O)O)C1O)COCCCCCCCCCCCCCC CC
MS Spectra	-
Status	Active (generated by computational methods)