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	LMGP08029AAD
Common Name	PIP2[3',4'](O-14:0/13:0)
Systematic Name	1-tetradecyl-2-tridecanoyl-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	PIP2[3',4'](O-27:0); PIP2(O-14:0_13:0)
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	1-alkyl,2-acylglycerophosphoinositol bisphosphates [GP0802]
PubChem Compound ID (CID)	-
InChIKey	SDTOFENTNJZARX-YLXSBENXSA-N
InChI	InChI=1S/C36H73O18P3/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-49-27-29(51-30(37)25- 23-21-19-17-14-12-10-8-6-4-2)28-50-57(47,48)54-34-31(38)32(39)35(52-55(41,42)43) 36(33(34)40)53-56(44,45)46/h29,31-36,38-40H,3-28H2,1-2H3,(H,47,48)(H2,41,42,43)( H2,44,45,46)/t29-,31?,32?,33?,34+,35?,36+/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(OP(=O)(O) O)C(O)C1O)COCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)