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	LMGP20059FGR
Common Name	PI(P-14:0/4:0)
Systematic Name	1-(1Z-tetradecenyl)-2-butyryl-sn-glycero-3-phosphoinositol
Synonyms	PI(P-18:0); PI(P-14:0/4:0)
Exact Mass	598.3118 (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	C27H51O12P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	UDCIFZALXTZJGV-SRSOTPPFSA-N
InChI	InChI=1S/C27H51O12P/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-36-18-20(38-21(28)16-4-2 )19-37-40(34,35)39-27-25(32)23(30)22(29)24(31)26(27)33/h15,17,20,22-27,29-33H,3- 14,16,18-19H2,1-2H3,(H,34,35)/b17-15-/t20-,22?,23-,24?,25?,26?,27-/m1/s1
SMILES	[C@]([H])(OC(CCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO/C=C\CCCCCCCCCC CC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)