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	LMGP20069AAB
Common Name	PG(10:0/11:2(6E,8E)(5OH,10OH,11Ke))
Systematic Name	1-decanoyl-2-(5,10-Dihydroxy-11-oxo-6E,8E-undecadienoyl)-sn-glycero-3-phospho- (1'-sn-glycerol)
Synonyms	PG(21:2(OH2,Ke)); PG(10:0/11:2(OH2,Ke))
Exact Mass	610.2754 (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	C27H47O13P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoglycerols [GP2006]
PubChem Compound ID (CID)	-
InChIKey	SYCKFVZYDBDYOH-OKSBVIDRSA-N
InChI	InChI=1S/C27H47O13P/c1-2-3-4-5-6-7-8-15-26(33)37-20-25(21-39-41(35,36)38-19-24(3 2)18-29)40-27(34)16-11-14-22(30)12-9-10-13-23(31)17-28/h9-10,12-13,17,22-25,29-3 2H,2-8,11,14-16,18-21H2,1H3,(H,35,36)/b12-9+,13-10+/t22?,23?,24-,25+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCC(O)/C=C/C=C/C(O)C=O)=O)COC(CCCCCCCCC)=O)(=O )O
MS Spectra	-
Status	Active (generated by computational methods)