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	LMGP20049AAJ
Common Name	PS(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- phosphoserine
Synonyms	PS(23:3(OH,Ke)); PS(10:0/13:3(OH,Ke))
Exact Mass	633.2914 (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	C29H48NO12P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	WDOKWPJVTASWAJ-CYSNIJOBSA-N
InChI	InChI=1S/C29H48NO12P/c1-2-3-4-5-6-10-13-18-27(33)39-21-25(22-40-43(37,38)41-23-2 6(30)29(35)36)42-28(34)19-14-11-8-7-9-12-16-24(32)17-15-20-31/h7-8,12,15-17,20,2 4-26,32H,2-6,9-11,13-14,18-19,21-23,30H2,1H3,(H,35,36)(H,37,38)/b8-7-,16-12+,17- 15+/t24?,25-,26+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC/C=C\C/C=C/C(O)/C=C/C=O)=O)COC(CCCCCC CCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)