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	LMGP20069AA1
Common Name	PG(10:0/20:4(5Z,8Z,10E,14Z)(12Ke))
Systematic Name	1-decanoyl-2-(12-Oxo-ETE)-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(30:4(Ke)); PG(10:0/20:4(Ke))
Exact Mass	700.3952 (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	C36H61O11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoglycerols [GP2006]
PubChem Compound ID (CID)	-
InChIKey	VBEXJEKNRDULSN-QTDNAIOZSA-N
InChI	InChI=1S/C36H61O11P/c1-3-5-7-9-13-18-22-26-35(40)44-30-34(31-46-48(42,43)45-29-3 3(39)28-37)47-36(41)27-23-19-15-12-11-14-17-21-25-32(38)24-20-16-10-8-6-4-2/h12, 14-17,20-21,25,33-34,37,39H,3-11,13,18-19,22-24,26-31H2,1-2H3,(H,42,43)/b15-12-, 17-14-,20-16-,25-21+/t33-,34+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCC/C=C\C/C=C\C=C\C(=O)C/C=C\CCCCC)=O)COC(CCCCC CCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)