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	LMGP20059ABR
Common Name	PI(10:0/6:1(4E)(3Ke,6OH,6Ke))
Systematic Name	1-decanoyl-2-(3,6-dioxo-4E-hexenoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(16:1(OH,Ke2)); PI(10:0/6:1(OH,Ke2))
Exact Mass	628.2132 (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	C25H41O16P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	RMZPFMXLFLIFFC-KSAGKDSBSA-N
InChI	InChI=1S/C25H41O16P/c1-2-3-4-5-6-7-8-9-18(29)38-13-16(40-19(30)12-15(26)10-11-17 (27)28)14-39-42(36,37)41-25-23(34)21(32)20(31)22(33)24(25)35/h10-11,16,20-25,31- 35H,2-9,12-14H2,1H3,(H,27,28)(H,36,37)/b11-10+/t16-,20?,21-,22?,23?,24?,25-/m1/s 1
SMILES	[C@]([H])(OC(CC(=O)/C=C/C(=O)O)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC (CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)