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	LMGP06029ABY
Common Name	PI(O-14:0/23:0)
Systematic Name	1-tetradecyl-2-tricosanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(O-37:0); PI(O-14:0/23:0)
Exact Mass	866.6248 (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	C46H91O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	WSIIJJAUEMZEKS-BRDWMNOVSA-N
InChI	InChI=1S/C46H91O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-3 5-40(47)57-39(37-55-36-34-32-30-28-26-16-14-12-10-8-6-4-2)38-56-59(53,54)58-46-4 4(51)42(49)41(48)43(50)45(46)52/h39,41-46,48-52H,3-38H2,1-2H3,(H,53,54)/t39-,41? ,42-,43?,44?,45?,46-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1 O)COCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)