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	LMGP20019ABY
Common Name	PC(10:0/8:0(8OH,8Ke))
Systematic Name	1-decanoyl-2-(8-Carboxy-heptanoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(18:0(OH,Ke)); PC(10:0/8:0(OH,Ke))
Exact Mass	567.3172 (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	C26H50NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	DISRINBBQPSUJZ-HSZRJFAPSA-N
InChI	InChI=1S/C26H50NO10P/c1-5-6-7-8-9-10-14-17-25(30)34-21-23(22-36-38(32,33)35-20-1 9-27(2,3)4)37-26(31)18-15-12-11-13-16-24(28)29/h23H,5-22H2,1-4H3,(H-,28,29,32,33 )/t23-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC(=O)O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)