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	LMGP20069AB2
Common Name	PG(10:0/8:1(6E)(5OH,8OH,8Ke))
Systematic Name	1-decanoyl-2-(5-hydroxy-7-carboxy-6E-heptenoyl)-sn-glycero-3-phospho-(1'-sn- glycerol)
Synonyms	PG(18:1(OH2,Ke)); PG(10:0/8:1(OH2,Ke))
Exact Mass	570.2441 (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	C24H43O13P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoglycerols [GP2006]
PubChem Compound ID (CID)	-
InChIKey	BYWAYCBNLMKBCN-SOIHWOGSSA-N
InChI	InChI=1S/C24H43O13P/c1-2-3-4-5-6-7-8-11-23(30)34-17-21(18-36-38(32,33)35-16-20(2 7)15-25)37-24(31)12-9-10-19(26)13-14-22(28)29/h13-14,19-21,25-27H,2-12,15-18H2,1 H3,(H,28,29)(H,32,33)/b14-13+/t19?,20-,21+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCC(O)/C=C/C(=O)O)=O)COC(CCCCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)