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	LMGP20019AAC
Common Name	PC(10:0/12:0(9Ke,12Ke))
Systematic Name	1-decanoyl-2-(9,12-dioxodecanoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(22:0(Ke2)); PC(10:0/12:0(Ke2))
Exact Mass	621.3642 (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	C30H56NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	DOCJSQARTYAYFA-MUUNZHRXSA-N
InChI	InChI=1S/C30H56NO10P/c1-5-6-7-8-9-12-15-20-29(34)38-25-28(26-40-42(36,37)39-24-2 2-31(2,3)4)41-30(35)21-16-13-10-11-14-18-27(33)19-17-23-32/h23,28H,5-22,24-26H2, 1-4H3/t28-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCC(=O)CCC=O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)