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	LMGP20019AAA
Common Name	PC(10:0/11:1(9E)(11Ke))
Systematic Name	1-decanoyl-2-(11-Oxo-9E-undecenoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(21:1(Ke)); PC(10:0/11:1(Ke))
Exact Mass	591.3536 (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	C29H54NO9P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	QCWZHLXUTFJECF-IHPPKGGTSA-N
InChI	InChI=1S/C29H54NO9P/c1-5-6-7-8-11-14-17-20-28(32)36-25-27(26-38-40(34,35)37-24-2 2-30(2,3)4)39-29(33)21-18-15-12-9-10-13-16-19-23-31/h16,19,23,27H,5-15,17-18,20- 22,24-26H2,1-4H3/b19-16+/t27-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C/C=O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)