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	LMGP08049AGB
Common Name	LPIP2[4',5'](21:0/0:0)
Systematic Name	1-heneicosanoyl-sn-glycero-3-phosphoinositol-4,5-bisphosphate
Synonyms	-
Exact Mass	802.3071 (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	C30H61O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Monoacylglycerophosphoinositol bisphosphates [GP0804]
PubChem Compound ID (CID)	-
InChIKey	ZJOCWSDMRWVMJH-AMFFKHQZSA-N
InChI	InChI=1S/C30H61O18P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(32)4 4-21-23(31)22-45-51(42,43)48-28-25(33)26(34)29(46-49(36,37)38)30(27(28)35)47-50( 39,40)41/h23,25-31,33-35H,2-22H2,1H3,(H,42,43)(H2,36,37,38)(H2,39,40,41)/t23-,25 ?,26+,27?,28-,29?,30?/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)COC(CCC CCCCCCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)