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	LMGP20049ABP
Common Name	PS(10:0/5:0(5Ke))
Systematic Name	1-decanoyl-2-(5-oxo-valeroyl)-sn-glycero-3-phosphoserine
Synonyms	PS(15:0(Ke)); PS(10:0/5:0(Ke))
Exact Mass	511.2183 (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	C21H38NO11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoserines [GP2004]
PubChem Compound ID (CID)	-
InChIKey	CCBPWDAGQBTGSM-MSOLQXFVSA-N
InChI	InChI=1S/C21H38NO11P/c1-2-3-4-5-6-7-8-11-19(24)30-14-17(33-20(25)12-9-10-13-23)1 5-31-34(28,29)32-16-18(22)21(26)27/h13,17-18H,2-12,14-16,22H2,1H3,(H,26,27)(H,28 ,29)/t17-,18+/m1/s1
SMILES	C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCC=O)=O)COC(CCCCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)