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	LMGP08049AED
Common Name	LPIP2[3',5'](25:0/0:0)
Systematic Name	1-pentacosanoyl-sn-glycero-3-phosphoinositol-3,5-bisphosphate
Synonyms	-
Exact Mass	858.3697 (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	C34H69O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Monoacylglycerophosphoinositol bisphosphates [GP0804]
PubChem Compound ID (CID)	-
InChIKey	DRECHPQSMDRVFO-OAOJHWTDSA-N
InChI	InChI=1S/C34H69O18P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-2 3-24-28(36)48-25-27(35)26-49-55(46,47)52-34-30(38)32(50-53(40,41)42)29(37)33(31( 34)39)51-54(43,44)45/h27,29-35,37-39H,2-26H2,1H3,(H,46,47)(H2,40,41,42)(H2,43,44 ,45)/t27-,29?,30?,31?,32-,33?,34-/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C(OP(=O)(O)O)C1O)COC(CCC CCCCCCCCCCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)