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	LMGP20079ABM
Common Name	PA(10:0/4:0(4OH,4Ke))
Systematic Name	1-decanoyl-2-succinyl-sn-glycero-3-phosphate
Synonyms	PA(14:0(OH,Ke)); PA(10:0/4:0(OH,Ke))
Exact Mass	426.1655 (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	C17H31O10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphates [GP2007]
PubChem Compound ID (CID)	-
InChIKey	ZOOICVMJGOXLNJ-CQSZACIVSA-N
InChI	InChI=1S/C17H31O10P/c1-2-3-4-5-6-7-8-9-16(20)25-12-14(13-26-28(22,23)24)27-17(21 )11-10-15(18)19/h14H,2-13H2,1H3,(H,18,19)(H2,22,23,24)/t14-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCC(=O)O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)