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	LMGP20049AFI
Common Name	PS(12:0/5:0(5OH,5Ke))
Systematic Name	1-dodecanoyl-2-glutaroyl-sn-glycero-3-phosphoserine
Synonyms	PS(17:0(OH,Ke)); PS(12:0/5:0(OH,Ke))
Exact Mass	555.2445 (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	C23H42NO12P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	INEPPIPOEAWXTD-MOPGFXCFSA-N
InChI	InChI=1S/C23H42NO12P/c1-2-3-4-5-6-7-8-9-10-13-21(27)33-15-18(36-22(28)14-11-12-2 0(25)26)16-34-37(31,32)35-17-19(24)23(29)30/h18-19H,2-17,24H2,1H3,(H,25,26)(H,29 ,30)(H,31,32)/t18-,19+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCC(=O)O)=O)COC(CCCCCCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)