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	LMGP07069ABH
Common Name	LPIP[5'](O-22:1(11Z)/0:0)
Systematic Name	1-(11Z-docosenyl)-sn-glycero-3-phosphoinositol-5-phosphate
Synonyms	-
Exact Mass	720.3615 (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	C31H62O14P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Monoalkylglycerophosphoinositol monophosphates [GP0706]
PubChem Compound ID (CID)	-
InChIKey	LVJLKKOHRQZRQF-QOTJZNNRSA-N
InChI	InChI=1S/C31H62O14P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-4 2-23-25(32)24-43-47(40,41)45-31-28(35)26(33)27(34)30(29(31)36)44-46(37,38)39/h11 -12,25-36H,2-10,13-24H2,1H3,(H,40,41)(H2,37,38,39)/b12-11-/t25-,26-,27?,28?,29?, 30?,31-/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)COCCCCCCCCCC/C=C CCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)