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	LMGP20069ABY
Common Name	PG(10:0/8:0(8OH,8Ke))
Systematic Name	1-decanoyl-2-(8-Carboxy-heptanoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(18:0(OH,Ke)); PG(10:0/8:0(OH,Ke))
Exact Mass	556.2649 (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	C24H45O12P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoglycerols [GP2006]
PubChem Compound ID (CID)	-
InChIKey	QGYKPVNPOXECOG-LEWJYISDSA-N
InChI	InChI=1S/C24H45O12P/c1-2-3-4-5-6-7-11-14-23(29)33-18-21(19-35-37(31,32)34-17-20( 26)16-25)36-24(30)15-12-9-8-10-13-22(27)28/h20-21,25-26H,2-19H2,1H3,(H,27,28)(H, 31,32)/t20-,21+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCC(=O)O)=O)COC(CCCCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)