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	LMGP20019AAG
Common Name	PC(10:0/13:2(9E,11E)(13Ke))
Systematic Name	1-decanoyl-2-(13-oxo-9E,11E-tridecedienoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(23:2(Ke)); PC(10:0/13:2(Ke))
Exact Mass	617.3693 (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	C31H56NO9P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	CUYORRBMLNSPCK-HFUSBKFBSA-N
InChI	InChI=1S/C31H56NO9P/c1-5-6-7-8-13-16-19-22-30(34)38-27-29(28-40-42(36,37)39-26-2 4-32(2,3)4)41-31(35)23-20-17-14-11-9-10-12-15-18-21-25-33/h12,15,18,21,25,29H,5- 11,13-14,16-17,19-20,22-24,26-28H2,1-4H3/b15-12+,21-18+/t29-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C/C=C/C=O)=O)COC(CCCCCCCCC)= O
MS Spectra	-
Status	Active (generated by computational methods)