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	LMGP20059AB3
Common Name	PI(10:0/9:0(9Ke))
Systematic Name	1-decanoyl-2-(9-oxo-nonanoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(19:0(Ke)); PI(10:0/9:0(Ke))
Exact Mass	642.3016 (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	C28H51O14P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	UJEUOAVVXNXBTJ-BJDMCMPLSA-N
InChI	InChI=1S/C28H51O14P/c1-2-3-4-5-6-9-12-15-21(30)39-18-20(41-22(31)16-13-10-7-8-11 -14-17-29)19-40-43(37,38)42-28-26(35)24(33)23(32)25(34)27(28)36/h17,20,23-28,32- 36H,2-16,18-19H2,1H3,(H,37,38)/t20-,23?,24-,25?,26?,27?,28-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCC=O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCC CCC)=O
MS Spectra	-
Status	Active (generated by computational methods)