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	LMGP20079ABZ
Common Name	PA(10:0/8:1(6E)(5Ke,8Ke))
Systematic Name	1-decanoyl-2-(5,8-dioxo-6E-octenoyl)-sn-glycero-3-phosphate
Synonyms	PA(18:1(Ke2)); PA(10:0/8:1(Ke2))
Exact Mass	478.1968 (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	C21H35O10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphates [GP2007]
PubChem Compound ID (CID)	-
InChIKey	ACVZGQVCQQRJOF-FMAYLGMYSA-N
InChI	InChI=1S/C21H35O10P/c1-2-3-4-5-6-7-8-13-20(24)29-16-19(17-30-32(26,27)28)31-21(2 5)14-9-11-18(23)12-10-15-22/h10,12,15,19H,2-9,11,13-14,16-17H2,1H3,(H2,26,27,28) /b12-10+/t19-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCC(=O)/C=C/C=O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)