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	LMGP07059AGQ
Common Name	LPIP[5'](26:1(5Z)/0:0)
Systematic Name	1-(5Z-hexacosenoyl)-sn-glycero-3-phosphoinositol-5-phosphate
Synonyms	-
Exact Mass	790.4034 (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	C35H68O15P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Monoacylglycerophosphoinositol monophosphates [GP0705]
PubChem Compound ID (CID)	-
InChIKey	HBHYXEIYOIDWNG-ODGLTENCSA-N
InChI	InChI=1S/C35H68O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-2 3-24-25-29(37)47-26-28(36)27-48-52(45,46)50-35-32(40)30(38)31(39)34(33(35)41)49- 51(42,43)44/h21-22,28,30-36,38-41H,2-20,23-27H2,1H3,(H,45,46)(H2,42,43,44)/b22-2 1-/t28-,30-,31?,32?,33?,34?,35-/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(OP(=O)(O)O)C1O)COC(CCC/C=CCCCCC CCCCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)