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	LMGP20069ABR
Common Name	PG(10:0/6:1(4E)(3Ke,6OH,6Ke))
Systematic Name	1-decanoyl-2-(3,6-dioxo-4E-hexenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(16:1(OH,Ke2)); PG(10:0/6:1(OH,Ke2))
Exact Mass	540.1972 (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	C22H37O13P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoglycerols [GP2006]
PubChem Compound ID (CID)	-
InChIKey	DICBANSIBVKKSO-VIBWXPCQSA-N
InChI	InChI=1S/C22H37O13P/c1-2-3-4-5-6-7-8-9-21(28)32-15-19(16-34-36(30,31)33-14-18(25 )13-23)35-22(29)12-17(24)10-11-20(26)27/h10-11,18-19,23,25H,2-9,12-16H2,1H3,(H,2 6,27)(H,30,31)/b11-10+/t18-,19+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CC(=O)/C=C/C(=O)O)=O)COC(CCCCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)