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	LMGP07069AAH
Common Name	LPIP[3'](O-20:0/0:0)
Systematic Name	1-eicosyl-sn-glycero-3-phosphoinositol-3-phosphate
Synonyms	-
Exact Mass	694.3458 (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	C29H60O14P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Monoalkylglycerophosphoinositol monophosphates [GP0706]
PubChem Compound ID (CID)	-
InChIKey	JCQXRTIQRDHEQG-ZEERLNKXSA-N
InChI	InChI=1S/C29H60O14P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40-21-2 3(30)22-41-45(38,39)43-29-26(33)24(31)25(32)28(27(29)34)42-44(35,36)37/h23-34H,2 -22H2,1H3,(H,38,39)(H2,35,36,37)/t23-,24?,25?,26?,27?,28-,29+/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)COCCCCCCCCCCCCCC CCCCCC
MS Spectra	-
Status	Active (generated by computational methods)