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	LMGP08029AAC
Common Name	PIP2[3',4'](O-14:0/12:0)
Systematic Name	1-tetradecyl-2-dodecanoyl-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	PIP2[3',4'](O-26:0); PIP2(O-14:0_12:0)
Exact Mass	872.3853 (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	C35H71O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	1-alkyl,2-acylglycerophosphoinositol bisphosphates [GP0802]
PubChem Compound ID (CID)	-
InChIKey	UPNRBPADKREPBF-WCCLEQQPSA-N
InChI	InChI=1S/C35H71O18P3/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-48-26-28(50-29(36)24- 22-20-18-16-12-10-8-6-4-2)27-49-56(46,47)53-33-30(37)31(38)34(51-54(40,41)42)35( 32(33)39)52-55(43,44)45/h28,30-35,37-39H,3-27H2,1-2H3,(H,46,47)(H2,40,41,42)(H2, 43,44,45)/t28-,30?,31?,32?,33+,34?,35+/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCC)=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)