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	LMGP20019AB5
Common Name	PC(10:0/9:2(5E,7E)(4Ke,9Ke))
Systematic Name	1-decanoyl-2-(4,9-dioxo-5E,7E-nonadienoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(19:2(Ke2)); PC(10:0/9:2(Ke2))
Exact Mass	575.2859 (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	C27H46NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	ACBLRXQCKFNQLR-QXFWBFOWSA-N
InChI	InChI=1S/C27H46NO10P/c1-5-6-7-8-9-10-13-16-26(31)35-22-25(23-37-39(33,34)36-21-1 9-28(2,3)4)38-27(32)18-17-24(30)15-12-11-14-20-29/h11-12,14-15,20,25H,5-10,13,16 -19,21-23H2,1-4H3/b14-11+,15-12+/t25-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC(=O)/C=C/C=C/C=O)=O)COC(CCCCCCCCC)= O
MS Spectra	-
Status	Active (generated by computational methods)