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	LMGP20069ABW
Common Name	PG(10:0/7:1(5E)(4OH,7OH,7Ke))
Systematic Name	1-decanoyl-2-(4-hydroxy-6-carboxy-5E-hexenoyl)-sn-glycero-3-phospho-(1'-sn- glycerol)
Synonyms	PG(17:1(OH2,Ke)); PG(10:0/7:1(OH2,Ke))
Exact Mass	556.2285 (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	C23H41O13P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoglycerols [GP2006]
PubChem Compound ID (CID)	-
InChIKey	DHJDGHDYMVPEQN-PKYCBVNGSA-N
InChI	InChI=1S/C23H41O13P/c1-2-3-4-5-6-7-8-9-22(29)33-16-20(17-35-37(31,32)34-15-19(26 )14-24)36-23(30)13-11-18(25)10-12-21(27)28/h10,12,18-20,24-26H,2-9,11,13-17H2,1H 3,(H,27,28)(H,31,32)/b12-10+/t18?,19-,20+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCC(O)/C=C/C(=O)O)=O)COC(CCCCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)