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	LMGP20019AAB
Common Name	PC(10:0/11:2(6E,8E)(5OH,10OH,11Ke))
Systematic Name	1-decanoyl-2-(5,10-Dihydroxy-11-oxo-6E,8E-undecadienoyl)-sn-glycero-3- phosphocholine
Synonyms	PC(21:2(OH2,Ke)); PC(10:0/11:2(OH2,Ke))
Exact Mass	621.3278 (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	C29H52NO11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	RXGLOKSITZRRMX-GAKIDBIJSA-N
InChI	InChI=1S/C29H52NO11P/c1-5-6-7-8-9-10-11-18-28(34)38-23-27(24-40-42(36,37)39-21-2 0-30(2,3)4)41-29(35)19-14-17-25(32)15-12-13-16-26(33)22-31/h12-13,15-16,22,25-27 ,32-33H,5-11,14,17-21,23-24H2,1-4H3/b15-12+,16-13+/t25?,26?,27-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC(O)/C=C/C=C/C(O)C=O)=O)COC(CCCCCCC CC)=O
MS Spectra	-
Status	Active (generated by computational methods)