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	LMGP07059ABE
Common Name	LPIP[3'](20:2(11Z,14Z)/0:0)
Systematic Name	1-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphoinositol-3-phosphate
Synonyms	-
Exact Mass	704.2938 (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	C29H54O15P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Monoacylglycerophosphoinositol monophosphates [GP0705]
PubChem Compound ID (CID)	-
InChIKey	BPVVLXBKNUMUML-IGNVEZLWSA-N
InChI	InChI=1S/C29H54O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)41-2 0-22(30)21-42-46(39,40)44-29-26(34)24(32)25(33)28(27(29)35)43-45(36,37)38/h6-7,9 -10,22,24-30,32-35H,2-5,8,11-21H2,1H3,(H,39,40)(H2,36,37,38)/b7-6-,10-9-/t22-,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)COC(CCCCCCCCC/C= CC/C=CCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)