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	LMGP20079AAJ
Common Name	PA(10:0/13:3(5Z,8E,11E)(10OH,13Ke))
Systematic Name	1-decanoyl-2-(10-hydroxy-13-oxo-5Z,8E,11E-tridecatrienoyl)-sn-glycero-3- phosphate
Synonyms	PA(23:3(OH,Ke)); PA(10:0/13:3(OH,Ke))
Exact Mass	546.2594 (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	C26H43O10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphates [GP2007]
PubChem Compound ID (CID)	-
InChIKey	WMILFTXCLVUOEV-CMSPNZOCSA-N
InChI	InChI=1S/C26H43O10P/c1-2-3-4-5-6-10-13-18-25(29)34-21-24(22-35-37(31,32)33)36-26 (30)19-14-11-8-7-9-12-16-23(28)17-15-20-27/h7-8,12,15-17,20,23-24,28H,2-6,9-11,1 3-14,18-19,21-22H2,1H3,(H2,31,32,33)/b8-7-,16-12+,17-15+/t23?,24-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCC/C=C\C/C=C/C(O)/C=C/C=O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)