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	LMGP07019FSN
Common Name	PIP[4'](13:0/13:0)
Systematic Name	1-2-di-tridecanoyl-sn-glycero-3-phosphoinositol-4-phosphate
Synonyms	PIP[4'](26:0); PIP(13:0/13:0)
Exact Mass	806.3983 (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	C35H68O16P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Diacylglycerophosphoinositol monophosphates [GP0701]
PubChem Compound ID (CID)	-
InChIKey	VQAPVEDBDCYVFY-WPFCKERESA-N
InChI	InChI=1S/C35H68O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-28(36)47-25-27(49-29(37)24- 22-20-18-16-14-12-10-8-6-4-2)26-48-53(45,46)51-35-32(40)30(38)34(31(39)33(35)41) 50-52(42,43)44/h27,30-35,38-41H,3-26H2,1-2H3,(H,45,46)(H2,42,43,44)/t27-,30+,31? ,32?,33?,34?,35-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(O)C1O )COC(CCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)