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	LMGP20079AAI
Common Name	PA(10:0/13:2(9E,11E)(8OH,13Ke))
Systematic Name	1-decanoyl-2-(8-hydroxy-13-oxo-9E,11E-tridecadienoyl)-sn-glycero-3-phosphate
Synonyms	PA(23:2(OH,Ke)); PA(10:0/13:2(OH,Ke))
Exact Mass	548.2750 (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	C26H45O10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphates [GP2007]
PubChem Compound ID (CID)	-
InChIKey	BCJGZUOFTTZTDB-FHTTVYGESA-N
InChI	InChI=1S/C26H45O10P/c1-2-3-4-5-6-7-13-18-25(29)34-21-24(22-35-37(31,32)33)36-26( 30)19-14-9-8-11-16-23(28)17-12-10-15-20-27/h10,12,15,17,20,23-24,28H,2-9,11,13-1 4,16,18-19,21-22H2,1H3,(H2,31,32,33)/b15-10+,17-12+/t23?,24-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCC(O)/C=C/C=C/C=O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)