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	LMGP20019ABW
Common Name	PC(10:0/7:1(5E)(4OH,7OH,7Ke))
Systematic Name	1-decanoyl-2-(4-hydroxy-6-carboxy-5E-hexenoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(17:1(OH2,Ke)); PC(10:0/7:1(OH2,Ke))
Exact Mass	567.2809 (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	C25H46NO11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	KNIGGFFCWJIVPK-UCHXNOMISA-N
InChI	InChI=1S/C25H46NO11P/c1-5-6-7-8-9-10-11-12-24(30)34-19-22(20-36-38(32,33)35-18-1 7-26(2,3)4)37-25(31)16-14-21(27)13-15-23(28)29/h13,15,21-22,27H,5-12,14,16-20H2, 1-4H3,(H-,28,29,32,33)/b15-13+/t21?,22-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC(O)/C=C/C(=O)O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)