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	LMGP20019AB0
Common Name	PC(10:0/8:1(6E)(5Ke,8OH,8Ke))
Systematic Name	1-decanoyl-2-(5-keto-7-carboxy-6E-heptenoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(18:1(OH,Ke2)); PC(10:0/8:1(OH,Ke2))
Exact Mass	579.2809 (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	C26H46NO11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	KORUNIXZTOIAKC-KXKTWFEWSA-N
InChI	InChI=1S/C26H46NO11P/c1-5-6-7-8-9-10-11-14-25(31)35-20-23(21-37-39(33,34)36-19-1 8-27(2,3)4)38-26(32)15-12-13-22(28)16-17-24(29)30/h16-17,23H,5-15,18-21H2,1-4H3, (H-,29,30,33,34)/b17-16+/t23-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC(=O)/C=C/C(=O)O)=O)COC(CCCCCCCCC)= O
MS Spectra	-
Status	Active (generated by computational methods)