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	LMGP07059AAD
Common Name	LPIP[3'](13:0/0:0)
Systematic Name	1-tridecanoyl-sn-glycero-3-phosphoinositol-3-phosphate
Synonyms	-
Exact Mass	610.2156 (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	C22H44O15P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Monoacylglycerophosphoinositol monophosphates [GP0705]
PubChem Compound ID (CID)	-
InChIKey	QZUOTXJWDQQZCJ-HTTLMJBISA-N
InChI	InChI=1S/C22H44O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-16(24)34-13-15(23)14-35-39(32,3 3)37-22-19(27)17(25)18(26)21(20(22)28)36-38(29,30)31/h15,17-23,25-28H,2-14H2,1H3 ,(H,32,33)(H2,29,30,31)/t15-,17?,18?,19?,20?,21-,22+/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C(O)C1O)COC(CCCCCCCCCCCC )=O
MS Spectra	-
Status	Active (generated by computational methods)