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	LMGP20019AAH
Common Name	PC(10:0/13:2(9E,11E)(8Ke,13Ke))
Systematic Name	1-decanoyl-2-(8,13-dioxo-9E,11E-tridecadienoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(23:2(Ke2)); PC(10:0/13:2(Ke2))
Exact Mass	631.3485 (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	C31H54NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	MIBPDNGUEOLJEJ-XQIXSXRYSA-N
InChI	InChI=1S/C31H54NO10P/c1-5-6-7-8-9-10-16-21-30(35)39-26-29(27-41-43(37,38)40-25-2 3-32(2,3)4)42-31(36)22-17-12-11-14-19-28(34)20-15-13-18-24-33/h13,15,18,20,24,29 H,5-12,14,16-17,19,21-23,25-27H2,1-4H3/b18-13+,20-15+/t29-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC(=O)/C=C/C=C/C=O)=O)COC(CCCCCCC CC)=O
MS Spectra	-
Status	Active (generated by computational methods)