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	LMGP08049AG3
Common Name	LPIP2[4',5'](36:0/0:0)
Systematic Name	1-hexatriacontanoyl-sn-glycero-3-phosphoinositol-4,5-bisphosphate
Synonyms	-
Exact Mass	1012.5418 (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	C45H91O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Monoacylglycerophosphoinositol bisphosphates [GP0804]
PubChem Compound ID (CID)	-
InChIKey	WGVXJQWCUUZAJK-XFSQYBRMSA-N
InChI	InChI=1S/C45H91O18P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-2 3-24-25-26-27-28-29-30-31-32-33-34-35-39(47)59-36-38(46)37-60-66(57,58)63-43-40( 48)41(49)44(61-64(51,52)53)45(42(43)50)62-65(54,55)56/h38,40-46,48-50H,2-37H2,1H 3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/t38-,40?,41+,42?,43-,44?,45?/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 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)