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	LMGP20049ACQ
Common Name	PS(11:0/2:0)
Systematic Name	1-undecanoyl-2-acetyl-sn-glycero-3-phosphoserine
Synonyms	PS(13:0); PS(11:0/2:0)
Exact Mass	469.2077 (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	C19H36NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	NVUGSGDIUNYHSU-SJORKVTESA-N
InChI	InChI=1S/C19H36NO10P/c1-3-4-5-6-7-8-9-10-11-18(22)27-12-16(30-15(2)21)13-28-31(2 5,26)29-14-17(20)19(23)24/h16-17H,3-14,20H2,1-2H3,(H,23,24)(H,25,26)/t16-,17+/m1 /s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(C)=O)COC(CCCCCCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)