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	LMGP20079ABT
Common Name	PA(10:0/7:1(5E)(4Ke,7Ke))
Systematic Name	1-decanoyl-2-(4,7-dioxo-5E-heptenoyl)-sn-glycero-3-phosphate
Synonyms	PA(17:1(Ke2)); PA(10:0/7:1(Ke2))
Exact Mass	464.1811 (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	C20H33O10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphates [GP2007]
PubChem Compound ID (CID)	-
InChIKey	MHZHRQLEXSFFKW-QZEKMECESA-N
InChI	InChI=1S/C20H33O10P/c1-2-3-4-5-6-7-8-11-19(23)28-15-18(16-29-31(25,26)27)30-20(2 4)13-12-17(22)10-9-14-21/h9-10,14,18H,2-8,11-13,15-16H2,1H3,(H2,25,26,27)/b10-9+ /t18-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCC(=O)/C=C/C=O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)