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	LMGP20069AAJ
Common Name	PG(10:0/13:3(5Z,8E,11E)(10OH,13Ke))
Systematic Name	1-decanoyl-2-(10-hydroxy-13-oxo-5Z,8E,11E-tridecatrienoyl)-sn-glycero-3- phospho-(1'-sn-glycerol)
Synonyms	PG(23:3(OH,Ke)); PG(10:0/13:3(OH,Ke))
Exact Mass	620.2962 (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	C29H49O12P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoglycerols [GP2006]
PubChem Compound ID (CID)	-
InChIKey	RKUNQKQGTOHZLL-CQYDXXGUSA-N
InChI	InChI=1S/C29H49O12P/c1-2-3-4-5-6-10-13-18-28(34)38-23-27(24-40-42(36,37)39-22-26 (33)21-31)41-29(35)19-14-11-8-7-9-12-16-25(32)17-15-20-30/h7-8,12,15-17,20,25-27 ,31-33H,2-6,9-11,13-14,18-19,21-24H2,1H3,(H,36,37)/b8-7-,16-12+,17-15+/t25?,26-, 27+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCC/C=C\C/C=C/C(O)/C=C/C=O)=O)COC(CCCCCCCCC)=O) (=O)O
MS Spectra	-
Status	Active (generated by computational methods)