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	LMGP20079AAB
Common Name	PA(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-phosphate
Synonyms	PA(21:2(OH2,Ke)); PA(10:0/11:2(OH2,Ke))
Exact Mass	536.2387 (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	C24H41O11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphates [GP2007]
PubChem Compound ID (CID)	-
InChIKey	HCNOANNHTCDRDC-DMMXSAANSA-N
InChI	InChI=1S/C24H41O11P/c1-2-3-4-5-6-7-8-15-23(28)33-18-22(19-34-36(30,31)32)35-24(2 9)16-11-14-20(26)12-9-10-13-21(27)17-25/h9-10,12-13,17,20-22,26-27H,2-8,11,14-16 ,18-19H2,1H3,(H2,30,31,32)/b12-9+,13-10+/t20?,21?,22-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCC(O)/C=C/C=C/C(O)C=O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)