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	LMGP08049AEJ
Common Name	LPIP2[3',5'](27:0/0:0)
Systematic Name	1-heptacosanoyl-sn-glycero-3-phosphoinositol-3,5-bisphosphate
Synonyms	-
Exact Mass	886.4010 (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	C36H73O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Monoacylglycerophosphoinositol bisphosphates [GP0804]
PubChem Compound ID (CID)	-
InChIKey	CYAKBBIIDLHEHI-ULNJBBRCSA-N
InChI	InChI=1S/C36H73O18P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-2 3-24-25-26-30(38)50-27-29(37)28-51-57(48,49)54-36-32(40)34(52-55(42,43)44)31(39) 35(33(36)41)53-56(45,46)47/h29,31-37,39-41H,2-28H2,1H3,(H,48,49)(H2,42,43,44)(H2 ,45,46,47)/t29-,31?,32?,33?,34-,35?,36-/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 CCCCCCCCCCCCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)